# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_AlHo099_a
_database_code_depnum_ccdc_archive 'CCDC 2084214'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DIC
_chemical_name_common            DIC
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H63 Al N2'
_chemical_formula_sum            'C36 H63 Al N2'
_chemical_formula_weight         550.86

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

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

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

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

_cell_length_a                   9.941(5)
_cell_length_b                   34.115(13)
_cell_length_c                   10.622(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.275(14)
_cell_angle_gamma                90
_cell_volume                     3458(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0460
0.00 -1.00 0.00 0.0920
1.00 2.00 -1.00 0.2600
2.00 -2.00 -1.00 0.2920
-1.00 -1.00 1.00 0.1400
-1.00 2.00 0.00 0.1400
1.00 -2.00 0.00 0.2590
-2.00 1.00 -1.00 0.1150
2.00 -1.00 1.00 0.2530
0.00 1.00 -2.00 0.1160
0.00 -1.00 2.00 0.0840
-1.00 -1.00 -2.00 0.0910
1.00 1.00 2.00 0.1500

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            48346
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6797
_reflns_number_gt                5763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+4.0870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6797
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.62294(6) 0.36963(2) 0.52734(6) 0.01194(15) Uani 1 1 d . . . . .
C1_1 C 0.5692(2) 0.33770(6) 0.34855(19) 0.0127(4) Uani 1 1 d . . . . .
H1_1 H 0.6297 0.3376 0.2876 0.015 Uiso 1 1 calc R U . . .
C2_1 C 0.5894(2) 0.30986(6) 0.4571(2) 0.0134(4) Uani 1 1 d . . . . .
C3_1 C 0.4516(2) 0.30643(6) 0.4795(2) 0.0143(4) Uani 1 1 d . . . . .
C4_1 C 0.3607(2) 0.33127(7) 0.3905(2) 0.0161(4) Uani 1 1 d . . . . .
H4_1 H 0.2645 0.3346 0.3854 0.019 Uiso 1 1 calc R U . . .
C5_1 C 0.4290(2) 0.35069(6) 0.3094(2) 0.0146(4) Uani 1 1 d . . . . .
C6_1 C 0.7144(2) 0.28113(6) 0.4823(2) 0.0158(4) Uani 1 1 d . . . . .
C7_1 C 0.8348(2) 0.29907(7) 0.4366(2) 0.0183(5) Uani 1 1 d . . . . .
H7A_1 H 0.9173 0.2821 0.4636 0.028 Uiso 1 1 calc R U . . .
H7B_1 H 0.8579 0.3250 0.4762 0.028 Uiso 1 1 calc R U . . .
H7C_1 H 0.8058 0.3015 0.3409 0.028 Uiso 1 1 calc R U . . .
C8_1 C 0.7756(2) 0.26952(7) 0.6269(2) 0.0214(5) Uani 1 1 d . . . . .
H8A_1 H 0.8555 0.2519 0.6354 0.032 Uiso 1 1 calc R U . . .
H8B_1 H 0.7036 0.2561 0.6579 0.032 Uiso 1 1 calc R U . . .
H8C_1 H 0.8066 0.2931 0.6798 0.032 Uiso 1 1 calc R U . . .
C9_1 C 0.6664(2) 0.24437(7) 0.3976(2) 0.0224(5) Uani 1 1 d . . . . .
H9A_1 H 0.7471 0.2273 0.4035 0.034 Uiso 1 1 calc R U . . .
H9B_1 H 0.6250 0.2522 0.3061 0.034 Uiso 1 1 calc R U . . .
H9C_1 H 0.5964 0.2302 0.4293 0.034 Uiso 1 1 calc R U . . .
C10_1 C 0.4008(2) 0.28319(7) 0.5819(2) 0.0190(5) Uani 1 1 d . . . . .
C11_1 C 0.4769(3) 0.29602(7) 0.7222(2) 0.0255(5) Uani 1 1 d . . . . .
H11A_1 H 0.4463 0.2796 0.7848 0.038 Uiso 1 1 calc R U . . .
H11B_1 H 0.4549 0.3235 0.7343 0.038 Uiso 1 1 calc R U . . .
H11C_1 H 0.5783 0.2931 0.7371 0.038 Uiso 1 1 calc R U . . .
C12_1 C 0.4150(3) 0.23875(7) 0.5672(3) 0.0268(6) Uani 1 1 d . . . . .
H12A_1 H 0.3685 0.2251 0.6246 0.040 Uiso 1 1 calc R U . . .
H12B_1 H 0.5145 0.2316 0.5918 0.040 Uiso 1 1 calc R U . . .
H12C_1 H 0.3712 0.2312 0.4759 0.040 Uiso 1 1 calc R U . . .
C13_1 C 0.2433(3) 0.29095(8) 0.5618(3) 0.0305(6) Uani 1 1 d . . . . .
H13A_1 H 0.2107 0.2758 0.6259 0.046 Uiso 1 1 calc R U . . .
H13B_1 H 0.1907 0.2831 0.4729 0.046 Uiso 1 1 calc R U . . .
H13C_1 H 0.2285 0.3189 0.5738 0.046 Uiso 1 1 calc R U . . .
C14_1 C 0.3647(2) 0.37705(7) 0.1928(2) 0.0171(5) Uani 1 1 d . . . . .
C15_1 C 0.3544(3) 0.35326(8) 0.0676(2) 0.0264(5) Uani 1 1 d . . . . .
H15A_1 H 0.3192 0.3701 -0.0093 0.040 Uiso 1 1 calc R U . . .
H15B_1 H 0.2902 0.3312 0.0630 0.040 Uiso 1 1 calc R U . . .
H15C_1 H 0.4474 0.3433 0.0693 0.040 Uiso 1 1 calc R U . . .
C16_1 C 0.2178(2) 0.39056(8) 0.1926(2) 0.0287(6) Uani 1 1 d . . . . .
H16A_1 H 0.1782 0.4070 0.1154 0.043 Uiso 1 1 calc R U . . .
H16B_1 H 0.2235 0.4057 0.2723 0.043 Uiso 1 1 calc R U . . .
H16C_1 H 0.1577 0.3676 0.1898 0.043 Uiso 1 1 calc R U . . .
C17_1 C 0.4549(3) 0.41327(7) 0.1924(2) 0.0255(5) Uani 1 1 d . . . . .
H17A_1 H 0.4111 0.4294 0.1155 0.038 Uiso 1 1 calc R U . . .
H17B_1 H 0.5483 0.4051 0.1888 0.038 Uiso 1 1 calc R U . . .
H17C_1 H 0.4632 0.4285 0.2724 0.038 Uiso 1 1 calc R U . . .
N1_2 N 0.78884(18) 0.39542(5) 0.53900(17) 0.0127(4) Uani 1 1 d . . . . .
C1_2 C 0.8493(2) 0.41203(6) 0.66120(19) 0.0117(4) Uani 1 1 d . . . . .
C2_2 C 0.8359(2) 0.38572(6) 0.7719(2) 0.0123(4) Uani 1 1 d . . . . .
N2_2 N 0.91968(18) 0.44391(5) 0.67559(17) 0.0145(4) Uani 1 1 d . . . . .
C3_2 C 0.7204(2) 0.38294(6) 0.8144(2) 0.0132(4) Uani 1 1 d . . . . .
C4_2 C 0.5847(2) 0.40366(6) 0.7537(2) 0.0137(4) Uani 1 1 d . . . . .
C5_2 C 0.5144(2) 0.39756(6) 0.6269(2) 0.0134(4) Uani 1 1 d . . . . .
C6_2 C 0.8264(2) 0.41123(6) 0.4230(2) 0.0148(4) Uani 1 1 d . . . . .
H6_2 H 0.7743 0.3949 0.3468 0.018 Uiso 1 1 calc R U . . .
C7_2 C 0.9817(2) 0.40621(7) 0.4323(2) 0.0199(5) Uani 1 1 d . . . . .
H7A_2 H 0.9984 0.4141 0.3492 0.030 Uiso 1 1 calc R U . . .
H7B_2 H 1.0084 0.3787 0.4500 0.030 Uiso 1 1 calc R U . . .
H7C_2 H 1.0380 0.4226 0.5035 0.030 Uiso 1 1 calc R U . . .
C8_2 C 0.7795(2) 0.45339(7) 0.3879(2) 0.0190(5) Uani 1 1 d . . . . .
H8A_2 H 0.7795 0.4588 0.2973 0.028 Uiso 1 1 calc R U . . .
H8B_2 H 0.8442 0.4714 0.4473 0.028 Uiso 1 1 calc R U . . .
H8C_2 H 0.6848 0.4571 0.3967 0.028 Uiso 1 1 calc R U . . .
C9_2 C 0.9832(2) 0.46043(6) 0.8058(2) 0.0166(5) Uani 1 1 d . . . . .
H9_2 H 0.9491 0.4460 0.8728 0.020 Uiso 1 1 calc R U . . .
C10_2 C 0.9403(3) 0.50339(7) 0.8028(2) 0.0221(5) Uani 1 1 d . . . . .
H10A_2 H 0.9864 0.5156 0.8874 0.033 Uiso 1 1 calc R U . . .
H10B_2 H 0.8384 0.5052 0.7860 0.033 Uiso 1 1 calc R U . . .
H10C_2 H 0.9685 0.5170 0.7329 0.033 Uiso 1 1 calc R U . . .
C11_2 C 1.1428(2) 0.45735(7) 0.8387(2) 0.0230(5) Uani 1 1 d . . . . .
H11A_2 H 1.1855 0.4709 0.9217 0.034 Uiso 1 1 calc R U . . .
H11B_2 H 1.1748 0.4695 0.7686 0.034 Uiso 1 1 calc R U . . .
H11C_2 H 1.1704 0.4297 0.8471 0.034 Uiso 1 1 calc R U . . .
C12_2 C 0.9708(2) 0.36364(6) 0.8370(2) 0.0149(4) Uani 1 1 d . . . . .
H12A_2 H 0.9462 0.3397 0.8786 0.018 Uiso 1 1 calc R U . . .
H12B_2 H 1.0289 0.3803 0.9079 0.018 Uiso 1 1 calc R U . . .
C13_2 C 1.0599(2) 0.35148(7) 0.7477(2) 0.0169(5) Uani 1 1 d . . . . .
H13A_2 H 1.1467 0.3392 0.8002 0.025 Uiso 1 1 calc R U . . .
H13B_2 H 1.0827 0.3747 0.7032 0.025 Uiso 1 1 calc R U . . .
H13C_2 H 1.0075 0.3327 0.6822 0.025 Uiso 1 1 calc R U . . .
C14_2 C 0.7204(2) 0.35776(7) 0.9331(2) 0.0177(5) Uani 1 1 d . . . . .
H14A_2 H 0.7623 0.3320 0.9237 0.021 Uiso 1 1 calc R U . . .
H14B_2 H 0.6222 0.3532 0.9334 0.021 Uiso 1 1 calc R U . . .
C15_2 C 0.8003(3) 0.37554(8) 1.0653(2) 0.0250(5) Uani 1 1 d . . . . .
H15A_2 H 0.7983 0.3573 1.1359 0.037 Uiso 1 1 calc R U . . .
H15B_2 H 0.7562 0.4003 1.0783 0.037 Uiso 1 1 calc R U . . .
H15C_2 H 0.8977 0.3804 1.0661 0.037 Uiso 1 1 calc R U . . .
C16_2 C 0.5322(2) 0.42858(7) 0.8485(2) 0.0184(5) Uani 1 1 d . . . . .
H16A_2 H 0.5339 0.4127 0.9270 0.022 Uiso 1 1 calc R U . . .
H16B_2 H 0.4337 0.4361 0.8062 0.022 Uiso 1 1 calc R U . . .
C17_2 C 0.6192(3) 0.46555(8) 0.8913(3) 0.0294(6) Uani 1 1 d . . . . .
H17A_2 H 0.5840 0.4798 0.9557 0.044 Uiso 1 1 calc R U . . .
H17B_2 H 0.6122 0.4823 0.8148 0.044 Uiso 1 1 calc R U . . .
H17C_2 H 0.7174 0.4583 0.9308 0.044 Uiso 1 1 calc R U . . .
C18_2 C 0.3720(2) 0.41626(7) 0.5670(2) 0.0187(5) Uani 1 1 d . . . . .
H18A_2 H 0.3178 0.4158 0.6323 0.022 Uiso 1 1 calc R U . . .
H18B_2 H 0.3200 0.4005 0.4905 0.022 Uiso 1 1 calc R U . . .
C19_2 C 0.3828(3) 0.45839(8) 0.5235(3) 0.0300(6) Uani 1 1 d . . . . .
H19A_2 H 0.2886 0.4687 0.4830 0.045 Uiso 1 1 calc R U . . .
H19B_2 H 0.4373 0.4591 0.4596 0.045 Uiso 1 1 calc R U . . .
H19C_2 H 0.4294 0.4744 0.5998 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1_2 1.8425(19) . ?
Al1 C5_2 1.957(2) . ?
Al1 C1_1 2.124(2) . ?
Al1 C2_1 2.165(2) . ?
C1_1 C5_1 1.410(3) . ?
C1_1 C2_1 1.464(3) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.460(3) . ?
C2_1 C6_1 1.546(3) . ?
C3_1 C4_1 1.396(3) . ?
C3_1 C10_1 1.541(3) . ?
C4_1 C5_1 1.403(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C14_1 1.519(3) . ?
C6_1 C8_1 1.537(3) . ?
C6_1 C9_1 1.539(3) . ?
C6_1 C7_1 1.539(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C11_1 1.534(3) . ?
C10_1 C12_1 1.535(3) . ?
C10_1 C13_1 1.542(3) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C17_1 1.528(3) . ?
C14_1 C16_1 1.530(3) . ?
C14_1 C15_1 1.537(3) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
N1_2 C1_2 1.389(3) . ?
N1_2 C6_2 1.486(3) . ?
C1_2 N2_2 1.279(3) . ?
C1_2 C2_2 1.515(3) . ?
C2_2 C3_2 1.349(3) . ?
C2_2 C12_2 1.525(3) . ?
N2_2 C9_2 1.463(3) . ?
C3_2 C4_2 1.499(3) . ?
C3_2 C14_2 1.526(3) . ?
C4_2 C5_2 1.349(3) . ?
C4_2 C16_2 1.518(3) . ?
C5_2 C18_2 1.521(3) . ?
C6_2 C8_2 1.526(3) . ?
C6_2 C7_2 1.528(3) . ?
C6_2 H6_2 1.0000 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 C10_2 1.524(3) . ?
C9_2 C11_2 1.530(3) . ?
C9_2 H9_2 1.0000 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 C13_2 1.526(3) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.531(3) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C16_2 C17_2 1.525(3) . ?
C16_2 H16A_2 0.9900 . ?
C16_2 H16B_2 0.9900 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 C19_2 1.523(3) . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_2 Al1 C5_2 110.47(9) . . ?
N1_2 Al1 C1_1 107.53(8) . . ?
C5_2 Al1 C1_1 133.98(9) . . ?
N1_2 Al1 C2_1 121.43(8) . . ?
C5_2 Al1 C2_1 126.15(9) . . ?
C1_1 Al1 C2_1 39.90(8) . . ?
C5_1 C1_1 C2_1 110.02(18) . . ?
C5_1 C1_1 Al1 94.74(13) . . ?
C2_1 C1_1 Al1 71.56(12) . . ?
C5_1 C1_1 H1_1 122.3 . . ?
C2_1 C1_1 H1_1 122.3 . . ?
Al1 C1_1 H1_1 122.3 . . ?
C3_1 C2_1 C1_1 104.63(18) . . ?
C3_1 C2_1 C6_1 131.79(19) . . ?
C1_1 C2_1 C6_1 118.32(18) . . ?
C3_1 C2_1 Al1 94.59(13) . . ?
C1_1 C2_1 Al1 68.54(12) . . ?
C6_1 C2_1 Al1 119.94(14) . . ?
C4_1 C3_1 C2_1 107.41(18) . . ?
C4_1 C3_1 C10_1 120.84(19) . . ?
C2_1 C3_1 C10_1 131.67(19) . . ?
C3_1 C4_1 C5_1 111.73(19) . . ?
C3_1 C4_1 H4_1 124.1 . . ?
C5_1 C4_1 H4_1 124.1 . . ?
C4_1 C5_1 C1_1 106.20(19) . . ?
C4_1 C5_1 C14_1 127.95(19) . . ?
C1_1 C5_1 C14_1 125.55(19) . . ?
C8_1 C6_1 C9_1 110.21(19) . . ?
C8_1 C6_1 C7_1 107.03(18) . . ?
C9_1 C6_1 C7_1 106.30(18) . . ?
C8_1 C6_1 C2_1 114.22(18) . . ?
C9_1 C6_1 C2_1 108.24(17) . . ?
C7_1 C6_1 C2_1 110.56(18) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C11_1 C10_1 C12_1 110.2(2) . . ?
C11_1 C10_1 C3_1 111.62(18) . . ?
C12_1 C10_1 C3_1 112.24(19) . . ?
C11_1 C10_1 C13_1 106.9(2) . . ?
C12_1 C10_1 C13_1 106.0(2) . . ?
C3_1 C10_1 C13_1 109.54(19) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C5_1 C14_1 C17_1 111.62(18) . . ?
C5_1 C14_1 C16_1 111.26(19) . . ?
C17_1 C14_1 C16_1 108.5(2) . . ?
C5_1 C14_1 C15_1 107.68(19) . . ?
C17_1 C14_1 C15_1 108.74(19) . . ?
C16_1 C14_1 C15_1 109.01(19) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C1_2 N1_2 C6_2 118.92(17) . . ?
C1_2 N1_2 Al1 113.72(14) . . ?
C6_2 N1_2 Al1 123.09(13) . . ?
N2_2 C1_2 N1_2 122.50(19) . . ?
N2_2 C1_2 C2_2 125.12(18) . . ?
N1_2 C1_2 C2_2 112.01(17) . . ?
C3_2 C2_2 C1_2 124.72(19) . . ?
C3_2 C2_2 C12_2 122.45(19) . . ?
C1_2 C2_2 C12_2 112.76(17) . . ?
C1_2 N2_2 C9_2 121.17(18) . . ?
C2_2 C3_2 C4_2 124.76(19) . . ?
C2_2 C3_2 C14_2 120.86(19) . . ?
C4_2 C3_2 C14_2 114.37(18) . . ?
C5_2 C4_2 C3_2 120.58(19) . . ?
C5_2 C4_2 C16_2 124.79(19) . . ?
C3_2 C4_2 C16_2 114.48(18) . . ?
C4_2 C5_2 C18_2 120.92(19) . . ?
C4_2 C5_2 Al1 113.90(15) . . ?
C18_2 C5_2 Al1 124.64(15) . . ?
N1_2 C6_2 C8_2 114.44(17) . . ?
N1_2 C6_2 C7_2 112.95(17) . . ?
C8_2 C6_2 C7_2 110.82(18) . . ?
N1_2 C6_2 H6_2 106.0 . . ?
C8_2 C6_2 H6_2 106.0 . . ?
C7_2 C6_2 H6_2 106.0 . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N2_2 C9_2 C10_2 107.86(18) . . ?
N2_2 C9_2 C11_2 109.59(18) . . ?
C10_2 C9_2 C11_2 109.70(18) . . ?
N2_2 C9_2 H9_2 109.9 . . ?
C10_2 C9_2 H9_2 109.9 . . ?
C11_2 C9_2 H9_2 109.9 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C9_2 C11_2 H11A_2 109.5 . . ?
C9_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C9_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C2_2 C12_2 C13_2 116.27(18) . . ?
C2_2 C12_2 H12A_2 108.2 . . ?
C13_2 C12_2 H12A_2 108.2 . . ?
C2_2 C12_2 H12B_2 108.2 . . ?
C13_2 C12_2 H12B_2 108.2 . . ?
H12A_2 C12_2 H12B_2 107.4 . . ?
C12_2 C13_2 H13A_2 109.5 . . ?
C12_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C12_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C3_2 C14_2 C15_2 114.49(19) . . ?
C3_2 C14_2 H14A_2 108.6 . . ?
C15_2 C14_2 H14A_2 108.6 . . ?
C3_2 C14_2 H14B_2 108.6 . . ?
C15_2 C14_2 H14B_2 108.6 . . ?
H14A_2 C14_2 H14B_2 107.6 . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C4_2 C16_2 C17_2 112.89(19) . . ?
C4_2 C16_2 H16A_2 109.0 . . ?
C17_2 C16_2 H16A_2 109.0 . . ?
C4_2 C16_2 H16B_2 109.0 . . ?
C17_2 C16_2 H16B_2 109.0 . . ?
H16A_2 C16_2 H16B_2 107.8 . . ?
C16_2 C17_2 H17A_2 109.5 . . ?
C16_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C16_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C5_2 C18_2 C19_2 112.72(19) . . ?
C5_2 C18_2 H18A_2 109.0 . . ?
C19_2 C18_2 H18A_2 109.0 . . ?
C5_2 C18_2 H18B_2 109.0 . . ?
C19_2 C18_2 H18B_2 109.0 . . ?
H18A_2 C18_2 H18B_2 107.8 . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 0.9(2) . . . . ?
Al1 C1_1 C2_1 C3_1 89.21(14) . . . . ?
C5_1 C1_1 C2_1 C6_1 158.24(18) . . . . ?
Al1 C1_1 C2_1 C6_1 -113.41(18) . . . . ?
C5_1 C1_1 C2_1 Al1 -88.35(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.9(2) . . . . ?
C6_1 C2_1 C3_1 C4_1 -153.9(2) . . . . ?
Al1 C2_1 C3_1 C4_1 68.13(17) . . . . ?
C1_1 C2_1 C3_1 C10_1 -177.6(2) . . . . ?
C6_1 C2_1 C3_1 C10_1 29.4(4) . . . . ?
Al1 C2_1 C3_1 C10_1 -108.6(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.6(2) . . . . ?
C10_1 C3_1 C4_1 C5_1 177.76(18) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.1(2) . . . . ?
C3_1 C4_1 C5_1 C14_1 173.9(2) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.5(2) . . . . ?
Al1 C1_1 C5_1 C4_1 -72.60(17) . . . . ?
C2_1 C1_1 C5_1 C14_1 -174.63(19) . . . . ?
Al1 C1_1 C5_1 C14_1 113.3(2) . . . . ?
C3_1 C2_1 C6_1 C8_1 -60.9(3) . . . . ?
C1_1 C2_1 C6_1 C8_1 149.03(19) . . . . ?
Al1 C2_1 C6_1 C8_1 68.8(2) . . . . ?
C3_1 C2_1 C6_1 C9_1 62.3(3) . . . . ?
C1_1 C2_1 C6_1 C9_1 -87.8(2) . . . . ?
Al1 C2_1 C6_1 C9_1 -168.05(15) . . . . ?
C3_1 C2_1 C6_1 C7_1 178.3(2) . . . . ?
C1_1 C2_1 C6_1 C7_1 28.3(3) . . . . ?
Al1 C2_1 C6_1 C7_1 -52.0(2) . . . . ?
C4_1 C3_1 C10_1 C11_1 -115.7(2) . . . . ?
C2_1 C3_1 C10_1 C11_1 60.7(3) . . . . ?
C4_1 C3_1 C10_1 C12_1 120.0(2) . . . . ?
C2_1 C3_1 C10_1 C12_1 -63.6(3) . . . . ?
C4_1 C3_1 C10_1 C13_1 2.6(3) . . . . ?
C2_1 C3_1 C10_1 C13_1 179.0(2) . . . . ?
C4_1 C5_1 C14_1 C17_1 137.7(2) . . . . ?
C1_1 C5_1 C14_1 C17_1 -49.4(3) . . . . ?
C4_1 C5_1 C14_1 C16_1 16.4(3) . . . . ?
C1_1 C5_1 C14_1 C16_1 -170.8(2) . . . . ?
C4_1 C5_1 C14_1 C15_1 -103.0(3) . . . . ?
C1_1 C5_1 C14_1 C15_1 69.8(3) . . . . ?
C5_2 Al1 N1_2 C1_2 37.05(17) . . . . ?
C1_1 Al1 N1_2 C1_2 -169.42(14) . . . . ?
C2_1 Al1 N1_2 C1_2 -127.99(14) . . . . ?
C5_2 Al1 N1_2 C6_2 -119.42(16) . . . . ?
C1_1 Al1 N1_2 C6_2 34.11(18) . . . . ?
C2_1 Al1 N1_2 C6_2 75.54(18) . . . . ?
C6_2 N1_2 C1_2 N2_2 10.6(3) . . . . ?
Al1 N1_2 C1_2 N2_2 -146.97(17) . . . . ?
C6_2 N1_2 C1_2 C2_2 -162.80(17) . . . . ?
Al1 N1_2 C1_2 C2_2 39.7(2) . . . . ?
N2_2 C1_2 C2_2 C3_2 105.6(3) . . . . ?
N1_2 C1_2 C2_2 C3_2 -81.3(3) . . . . ?
N2_2 C1_2 C2_2 C12_2 -71.5(3) . . . . ?
N1_2 C1_2 C2_2 C12_2 101.6(2) . . . . ?
N1_2 C1_2 N2_2 C9_2 -179.38(18) . . . . ?
C2_2 C1_2 N2_2 C9_2 -6.9(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 3.7(3) . . . . ?
C12_2 C2_2 C3_2 C4_2 -179.48(19) . . . . ?
C1_2 C2_2 C3_2 C14_2 -175.61(19) . . . . ?
C12_2 C2_2 C3_2 C14_2 1.2(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 59.2(3) . . . . ?
C14_2 C3_2 C4_2 C5_2 -121.4(2) . . . . ?
C2_2 C3_2 C4_2 C16_2 -125.1(2) . . . . ?
C14_2 C3_2 C4_2 C16_2 54.3(2) . . . . ?
C3_2 C4_2 C5_2 C18_2 175.77(19) . . . . ?
C16_2 C4_2 C5_2 C18_2 0.5(3) . . . . ?
C3_2 C4_2 C5_2 Al1 -12.3(3) . . . . ?
C16_2 C4_2 C5_2 Al1 172.45(17) . . . . ?
C1_2 N1_2 C6_2 C8_2 -65.2(2) . . . . ?
Al1 N1_2 C6_2 C8_2 90.1(2) . . . . ?
C1_2 N1_2 C6_2 C7_2 62.9(2) . . . . ?
Al1 N1_2 C6_2 C7_2 -141.83(16) . . . . ?
C1_2 N2_2 C9_2 C10_2 -129.3(2) . . . . ?
C1_2 N2_2 C9_2 C11_2 111.3(2) . . . . ?
C3_2 C2_2 C12_2 C13_2 148.9(2) . . . . ?
C1_2 C2_2 C12_2 C13_2 -34.0(3) . . . . ?
C2_2 C3_2 C14_2 C15_2 74.8(3) . . . . ?
C4_2 C3_2 C14_2 C15_2 -104.6(2) . . . . ?
C5_2 C4_2 C16_2 C17_2 -113.0(2) . . . . ?
C3_2 C4_2 C16_2 C17_2 71.5(3) . . . . ?
C4_2 C5_2 C18_2 C19_2 82.6(3) . . . . ?
Al1 C5_2 C18_2 C19_2 -88.4(2) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.063



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
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# 
#######################################################################

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 2084215'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Iminoborane
_chemical_name_common            Iminoborane
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H69 Al B N'
_chemical_formula_sum            'C42 H69 Al B N'
_chemical_formula_weight         625.77

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'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.255(3)
_cell_length_b                   13.353(3)
_cell_length_c                   17.129(5)
_cell_angle_alpha                83.886(6)
_cell_angle_beta                 83.022(11)
_cell_angle_gamma                71.208(7)
_cell_volume                     1984.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.15


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_T_max  0.7383
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1440
-1.00 -1.00 -1.00 0.1420
1.00 0.00 1.00 0.1540
-1.00 0.00 -1.00 0.1610
1.00 -1.00 1.00 0.1430
-1.00 1.00 -1.00 0.1420
0.00 -1.00 0.00 0.0750
0.00 1.00 0.00 0.0960
1.00 0.00 0.00 0.2060
-1.00 0.00 0.00 0.2100
-1.00 -1.00 0.00 0.2060
1.00 1.00 0.00 0.1940
1.00 -1.00 -1.00 0.1890
-1.00 1.00 1.00 0.1950
-1.00 0.00 1.00 0.2310
1.00 1.00 -1.00 0.2140
-1.00 -1.00 1.00 0.2310
0.00 -1.00 -1.00 0.1300
0.00 1.00 1.00 0.1450
0.00 0.00 -1.00 0.1500
0.00 0.00 1.00 0.1880
0.00 1.00 -1.00 0.1290
0.00 -1.00 1.00 0.1490

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            68687
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7759
_reflns_number_gt                6447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.9916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7759
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.38569(5) 0.33665(3) 0.22835(2) 0.01792(12) Uani 1 1 d . . . . .
C1 C 0.49231(17) 0.26332(11) 0.31957(9) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.37575(14) 0.47857(9) 0.22311(7) 0.0186(3) Uani 1 1 d . . . . .
B1 B 0.25844(19) 0.51340(13) 0.28282(10) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.7586(2) 0.27840(19) 0.31565(16) 0.0595(7) Uani 1 1 d . . . . .
H3A H 0.865800 0.236731 0.321331 0.089 Uiso 1 1 calc R U . . .
H3B H 0.722406 0.329537 0.356296 0.089 Uiso 1 1 calc R U . . .
H3C H 0.750298 0.316448 0.263372 0.089 Uiso 1 1 calc R U . . .
C2 C 0.66112(18) 0.20474(13) 0.32486(10) 0.0270(4) Uani 1 1 d . . . . .
H2A H 0.697570 0.153855 0.283268 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.674678 0.163617 0.376546 0.032 Uiso 1 1 calc R U . . .
C4 C 0.39541(17) 0.28988(11) 0.38513(9) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.4452(2) 0.26463(13) 0.46867(9) 0.0291(4) Uani 1 1 d . . . . .
H5A H 0.368220 0.313865 0.503781 0.035 Uiso 1 1 calc R U . . .
H5AB H 0.543533 0.279217 0.468745 0.035 Uiso 1 1 calc R U . . .
C7 C 0.22871(17) 0.34363(12) 0.37634(8) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.4658(2) 0.15073(15) 0.50393(11) 0.0422(5) Uani 1 1 d . . . . .
H6A H 0.526856 0.100533 0.465533 0.063 Uiso 1 1 calc R U . . .
H6B H 0.365161 0.140581 0.516769 0.063 Uiso 1 1 calc R U . . .
H6C H 0.518681 0.138411 0.551965 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1451(2) 0.17980(13) 0.39810(10) 0.0325(4) Uani 1 1 d . . . . .
H9A H 0.118050 0.188555 0.343668 0.049 Uiso 1 1 calc R U . . .
H9B H 0.077617 0.146512 0.431995 0.049 Uiso 1 1 calc R U . . .
H9C H 0.251823 0.134747 0.400319 0.049 Uiso 1 1 calc R U . . .
C8 C 0.12610(19) 0.28822(13) 0.42666(10) 0.0276(4) Uani 1 1 d . . . . .
H8A H 0.017841 0.333119 0.425135 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.151246 0.279225 0.482053 0.033 Uiso 1 1 calc R U . . .
C10 C 0.17261(16) 0.43027(11) 0.32565(8) 0.0194(3) Uani 1 1 d . . . . .
C11 C -0.00127(17) 0.47247(13) 0.31961(9) 0.0254(3) Uani 1 1 d . . . . .
H11A H -0.039477 0.411384 0.318769 0.030 Uiso 1 1 calc R U . . .
H11B H -0.020613 0.515234 0.268853 0.030 Uiso 1 1 calc R U . . .
C12 C -0.09365(19) 0.54068(14) 0.38673(11) 0.0325(4) Uani 1 1 d . . . . .
H12A H -0.062553 0.604410 0.385657 0.049 Uiso 1 1 calc R U . . .
H12B H -0.074027 0.499735 0.437473 0.049 Uiso 1 1 calc R U . . .
H12C H -0.203225 0.561367 0.379851 0.049 Uiso 1 1 calc R U . . .
C1_1 C 0.19015(17) 0.62985(11) 0.31318(9) 0.0206(3) Uani 1 1 d . . . . .
C2_1 C 0.23492(17) 0.65016(12) 0.38403(9) 0.0222(3) Uani 1 1 d . . . . .
C3_1 C 0.17607(18) 0.75047(12) 0.41253(9) 0.0257(3) Uani 1 1 d . . . . .
H3_1 H 0.208578 0.762743 0.460148 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.07093(19) 0.83324(12) 0.37313(9) 0.0267(3) Uani 1 1 d . . . . .
C5_1 C 0.02490(19) 0.81259(12) 0.30426(10) 0.0276(4) Uani 1 1 d . . . . .
H5_1 H -0.047510 0.868087 0.276767 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.08125(18) 0.71307(12) 0.27391(9) 0.0240(3) Uani 1 1 d . . . . .
C7_1 C 0.34762(19) 0.56327(13) 0.43049(10) 0.0286(4) Uani 1 1 d . . . . .
H7A_1 H 0.398239 0.503812 0.397516 0.043 Uiso 1 1 calc R U . . .
H7B_1 H 0.292865 0.538874 0.477407 0.043 Uiso 1 1 calc R U . . .
H7C_1 H 0.424714 0.590881 0.446620 0.043 Uiso 1 1 calc R U . . .
C8_1 C 0.0082(2) 0.94255(13) 0.40326(11) 0.0391(4) Uani 1 1 d . . . . .
H8A_1 H 0.001848 0.996004 0.358826 0.059 Uiso 1 1 calc R U . . .
H8B_1 H 0.076208 0.950683 0.440060 0.059 Uiso 1 1 calc R U . . .
H8C_1 H -0.094260 0.951986 0.430481 0.059 Uiso 1 1 calc R U . . .
C9_1 C 0.0179(2) 0.69911(13) 0.19991(10) 0.0321(4) Uani 1 1 d . . . . .
H9A_1 H 0.025327 0.755711 0.159744 0.048 Uiso 1 1 calc R U . . .
H9B_1 H -0.089751 0.702460 0.211965 0.048 Uiso 1 1 calc R U . . .
H9C_1 H 0.077019 0.630129 0.180052 0.048 Uiso 1 1 calc R U . . .
C1_2 C 0.47734(17) 0.53909(12) 0.18197(9) 0.0232(3) Uani 1 1 d . . . . .
C2_2 C 0.56020(19) 0.57251(14) 0.24185(10) 0.0306(4) Uani 1 1 d . . . . .
H2A_2 H 0.634198 0.605331 0.213816 0.046 Uiso 1 1 calc R U . . .
H2B_2 H 0.614183 0.509976 0.274561 0.046 Uiso 1 1 calc R U . . .
H2C_2 H 0.485192 0.623604 0.275474 0.046 Uiso 1 1 calc R U . . .
C3_2 C 0.3882(2) 0.63868(13) 0.13364(10) 0.0306(4) Uani 1 1 d . . . . .
H3A_2 H 0.460393 0.670727 0.102713 0.046 Uiso 1 1 calc R U . . .
H3B_2 H 0.319189 0.689745 0.169358 0.046 Uiso 1 1 calc R U . . .
H3C_2 H 0.328066 0.619111 0.098010 0.046 Uiso 1 1 calc R U . . .
C4_2 C 0.59639(19) 0.46812(13) 0.12521(10) 0.0295(4) Uani 1 1 d . . . . .
H4A_2 H 0.545391 0.453432 0.082865 0.044 Uiso 1 1 calc R U . . .
H4B_2 H 0.649694 0.401270 0.153710 0.044 Uiso 1 1 calc R U . . .
H4C_2 H 0.670662 0.503985 0.102539 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.32467(16) 0.26832(11) 0.14098(8) 0.0187(3) Uani 1 1 d . . . . .
C2_3 C 0.48387(16) 0.24479(11) 0.10661(8) 0.0184(3) Uani 1 1 d . . . . .
H2_3 H 0.523518 0.294715 0.075150 0.022 Uiso 1 1 calc R U . . .
C3_3 C 0.56924(17) 0.14113(12) 0.12554(8) 0.0198(3) Uani 1 1 d . . . . .
C4_3 C 0.46432(17) 0.09029(12) 0.17324(8) 0.0204(3) Uani 1 1 d . . . . .
C5_3 C 0.32316(17) 0.16670(12) 0.18041(8) 0.0203(3) Uani 1 1 d . . . . .
H5_3 H 0.234403 0.154405 0.208106 0.024 Uiso 1 1 calc R U . . .
C1_4 C 0.19379(17) 0.33146(12) 0.08969(9) 0.0220(3) Uani 1 1 d . . . . .
C2_4 C 0.2046(2) 0.44149(13) 0.06230(10) 0.0314(4) Uani 1 1 d . . . . .
H2A_4 H 0.306416 0.434884 0.035197 0.047 Uiso 1 1 calc R U . . .
H2B_4 H 0.188005 0.483434 0.108054 0.047 Uiso 1 1 calc R U . . .
H2C_4 H 0.126281 0.476856 0.026043 0.047 Uiso 1 1 calc R U . . .
C3_4 C 0.03773(18) 0.34323(15) 0.13554(10) 0.0319(4) Uani 1 1 d . . . . .
H3A_4 H -0.043617 0.382007 0.101772 0.048 Uiso 1 1 calc R U . . .
H3B_4 H 0.028058 0.382414 0.182142 0.048 Uiso 1 1 calc R U . . .
H3C_4 H 0.028602 0.272810 0.152129 0.048 Uiso 1 1 calc R U . . .
C4_4 C 0.2061(2) 0.26974(15) 0.01708(10) 0.0332(4) Uani 1 1 d . . . . .
H4A_4 H 0.121271 0.307064 -0.014950 0.050 Uiso 1 1 calc R U . . .
H4B_4 H 0.201175 0.198434 0.034250 0.050 Uiso 1 1 calc R U . . .
H4C_4 H 0.303786 0.264380 -0.014360 0.050 Uiso 1 1 calc R U . . .
C1_5 C 0.73554(17) 0.09689(12) 0.08873(9) 0.0244(3) Uani 1 1 d . . . . .
C2_5 C 0.80247(19) 0.18727(14) 0.06010(12) 0.0361(4) Uani 1 1 d . . . . .
H2A_5 H 0.908785 0.157384 0.037906 0.054 Uiso 1 1 calc R U . . .
H2B_5 H 0.799594 0.228518 0.104608 0.054 Uiso 1 1 calc R U . . .
H2C_5 H 0.741709 0.233523 0.019531 0.054 Uiso 1 1 calc R U . . .
C3_5 C 0.84838(18) 0.02203(14) 0.14382(10) 0.0313(4) Uani 1 1 d . . . . .
H3A_5 H 0.813541 -0.038997 0.162696 0.047 Uiso 1 1 calc R U . . .
H3B_5 H 0.853568 0.059826 0.188882 0.047 Uiso 1 1 calc R U . . .
H3C_5 H 0.950221 -0.002630 0.115125 0.047 Uiso 1 1 calc R U . . .
C4_5 C 0.7339(2) 0.04085(15) 0.01491(10) 0.0349(4) Uani 1 1 d . . . . .
H4A_5 H 0.676388 0.092708 -0.024117 0.052 Uiso 1 1 calc R U . . .
H4B_5 H 0.684998 -0.014402 0.029545 0.052 Uiso 1 1 calc R U . . .
H4C_5 H 0.839370 0.008574 -0.007656 0.052 Uiso 1 1 calc R U . . .
C1_6 C 0.48949(19) -0.02221(12) 0.21298(10) 0.0265(3) Uani 1 1 d . . . . .
C2_6 C 0.5785(2) -0.03787(14) 0.28589(10) 0.0357(4) Uani 1 1 d . . . . .
H2A_6 H 0.675859 -0.023614 0.270405 0.054 Uiso 1 1 calc R U . . .
H2B_6 H 0.598787 -0.111056 0.308632 0.054 Uiso 1 1 calc R U . . .
H2C_6 H 0.517536 0.011081 0.325099 0.054 Uiso 1 1 calc R U . . .
C3_6 C 0.5704(2) -0.10992(13) 0.15632(11) 0.0346(4) Uani 1 1 d . . . . .
H3A_6 H 0.513470 -0.097985 0.109731 0.052 Uiso 1 1 calc R U . . .
H3B_6 H 0.574171 -0.179194 0.183135 0.052 Uiso 1 1 calc R U . . .
H3C_6 H 0.674900 -0.108348 0.140045 0.052 Uiso 1 1 calc R U . . .
C4_6 C 0.3348(2) -0.03939(14) 0.24187(12) 0.0379(4) Uani 1 1 d . . . . .
H4A_6 H 0.272215 -0.026479 0.197413 0.057 Uiso 1 1 calc R U . . .
H4B_6 H 0.281301 0.009850 0.282266 0.057 Uiso 1 1 calc R U . . .
H4C_6 H 0.352389 -0.112491 0.264340 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8604(13) . ?
Al1 C1 1.9495(15) . ?
Al1 C1_3 2.0540(15) . ?
Al1 C2_3 2.4587(15) . ?
Al1 B1 2.4978(18) . ?
Al1 C10 2.5073(15) . ?
C1 C4 1.351(2) . ?
C1 C2 1.514(2) . ?
N1 B1 1.395(2) . ?
N1 C1_2 1.4970(19) . ?
B1 C1_1 1.596(2) . ?
B1 C10 1.629(2) . ?
C3 C2 1.520(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C4 C7 1.496(2) . ?
C4 C5 1.527(2) . ?
C5 C6 1.536(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C7 C10 1.368(2) . ?
C7 C8 1.520(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C8 1.527(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C10 C11 1.537(2) . ?
C11 C12 1.538(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1_1 C2_1 1.408(2) . ?
C1_1 C6_1 1.410(2) . ?
C2_1 C3_1 1.391(2) . ?
C2_1 C7_1 1.514(2) . ?
C3_1 C4_1 1.390(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.384(2) . ?
C4_1 C8_1 1.509(2) . ?
C5_1 C6_1 1.394(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C9_1 1.512(2) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_2 C4_2 1.523(2) . ?
C1_2 C2_2 1.532(2) . ?
C1_2 C3_2 1.536(2) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C5_3 1.453(2) . ?
C1_3 C2_3 1.465(2) . ?
C1_3 C1_4 1.547(2) . ?
C2_3 C3_3 1.381(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.478(2) . ?
C3_3 C1_5 1.541(2) . ?
C4_3 C5_3 1.375(2) . ?
C4_3 C1_6 1.539(2) . ?
C5_3 H5_3 0.9500 . ?
C1_4 C2_4 1.525(2) . ?
C1_4 C3_4 1.527(2) . ?
C1_4 C4_4 1.537(2) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C3_5 1.532(2) . ?
C1_5 C2_5 1.537(2) . ?
C1_5 C4_5 1.540(2) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C4_6 1.537(2) . ?
C1_6 C2_6 1.538(2) . ?
C1_6 C3_6 1.541(2) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C1 108.63(6) . . ?
N1 Al1 C1_3 123.90(6) . . ?
C1 Al1 C1_3 126.76(6) . . ?
N1 Al1 C2_3 116.29(6) . . ?
C1 Al1 C2_3 113.37(6) . . ?
C1_3 Al1 C2_3 36.52(5) . . ?
N1 Al1 B1 33.47(6) . . ?
C1 Al1 B1 98.38(6) . . ?
C1_3 Al1 B1 129.81(6) . . ?
C2_3 Al1 B1 144.50(5) . . ?
N1 Al1 C10 71.41(5) . . ?
C1 Al1 C10 86.33(6) . . ?
C1_3 Al1 C10 116.35(6) . . ?
C2_3 Al1 C10 152.49(5) . . ?
B1 Al1 C10 37.99(5) . . ?
C4 C1 C2 121.17(13) . . ?
C4 C1 Al1 108.23(11) . . ?
C2 C1 Al1 129.45(11) . . ?
B1 N1 C1_2 126.57(13) . . ?
B1 N1 Al1 99.21(10) . . ?
C1_2 N1 Al1 133.18(10) . . ?
N1 B1 C1_1 127.34(14) . . ?
N1 B1 C10 118.53(13) . . ?
C1_1 B1 C10 114.08(13) . . ?
N1 B1 Al1 47.33(7) . . ?
C1_1 B1 Al1 174.54(12) . . ?
C10 B1 Al1 71.32(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C3 112.91(14) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2AB 109.0 . . ?
C3 C2 H2AB 109.0 . . ?
H2A C2 H2AB 107.8 . . ?
C1 C4 C7 118.73(13) . . ?
C1 C4 C5 123.69(14) . . ?
C7 C4 C5 117.55(13) . . ?
C4 C5 C6 116.09(14) . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5AB 108.3 . . ?
C6 C5 H5AB 108.3 . . ?
H5A C5 H5AB 107.4 . . ?
C10 C7 C4 124.35(13) . . ?
C10 C7 C8 122.63(14) . . ?
C4 C7 C8 112.94(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C9 111.85(13) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8AB 109.2 . . ?
C9 C8 H8AB 109.2 . . ?
H8A C8 H8AB 107.9 . . ?
C7 C10 C11 118.24(13) . . ?
C7 C10 B1 128.54(13) . . ?
C11 C10 B1 111.83(12) . . ?
C7 C10 Al1 85.46(9) . . ?
C11 C10 Al1 130.15(10) . . ?
B1 C10 Al1 70.69(8) . . ?
C10 C11 C12 114.70(13) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2_1 C1_1 C6_1 117.96(14) . . ?
C2_1 C1_1 B1 119.08(13) . . ?
C6_1 C1_1 B1 122.91(13) . . ?
C3_1 C2_1 C1_1 120.46(14) . . ?
C3_1 C2_1 C7_1 118.90(14) . . ?
C1_1 C2_1 C7_1 120.63(14) . . ?
C4_1 C3_1 C2_1 121.69(15) . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C5_1 C4_1 C3_1 117.76(14) . . ?
C5_1 C4_1 C8_1 120.33(15) . . ?
C3_1 C4_1 C8_1 121.91(15) . . ?
C4_1 C5_1 C6_1 122.19(15) . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C1_1 119.92(14) . . ?
C5_1 C6_1 C9_1 117.30(14) . . ?
C1_1 C6_1 C9_1 122.77(14) . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N1 C1_2 C4_2 108.86(12) . . ?
N1 C1_2 C2_2 110.41(12) . . ?
C4_2 C1_2 C2_2 108.84(13) . . ?
N1 C1_2 C3_2 112.37(12) . . ?
C4_2 C1_2 C3_2 107.62(13) . . ?
C2_2 C1_2 C3_2 108.65(13) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C5_3 C1_3 C2_3 102.20(12) . . ?
C5_3 C1_3 C1_4 119.44(13) . . ?
C2_3 C1_3 C1_4 119.14(12) . . ?
C5_3 C1_3 Al1 101.46(10) . . ?
C2_3 C1_3 Al1 86.95(9) . . ?
C1_4 C1_3 Al1 121.58(10) . . ?
C3_3 C2_3 C1_3 111.72(13) . . ?
C3_3 C2_3 Al1 109.31(10) . . ?
C1_3 C2_3 Al1 56.53(7) . . ?
C3_3 C2_3 H2_3 124.1 . . ?
C1_3 C2_3 H2_3 124.1 . . ?
Al1 C2_3 H2_3 101.3 . . ?
C2_3 C3_3 C4_3 106.91(13) . . ?
C2_3 C3_3 C1_5 120.04(13) . . ?
C4_3 C3_3 C1_5 132.53(13) . . ?
C5_3 C4_3 C3_3 106.53(13) . . ?
C5_3 C4_3 C1_6 121.14(14) . . ?
C3_3 C4_3 C1_6 132.31(13) . . ?
C4_3 C5_3 C1_3 112.61(13) . . ?
C4_3 C5_3 H5_3 123.7 . . ?
C1_3 C5_3 H5_3 123.7 . . ?
C2_4 C1_4 C3_4 108.88(13) . . ?
C2_4 C1_4 C4_4 109.01(14) . . ?
C3_4 C1_4 C4_4 108.44(13) . . ?
C2_4 C1_4 C1_3 111.45(12) . . ?
C3_4 C1_4 C1_3 110.65(13) . . ?
C4_4 C1_4 C1_3 108.35(12) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_5 C1_5 C2_5 105.61(14) . . ?
C3_5 C1_5 C4_5 110.09(13) . . ?
C2_5 C1_5 C4_5 106.32(14) . . ?
C3_5 C1_5 C3_3 115.42(13) . . ?
C2_5 C1_5 C3_3 110.81(13) . . ?
C4_5 C1_5 C3_3 108.23(13) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C4_6 C1_6 C2_6 106.89(14) . . ?
C4_6 C1_6 C4_3 110.36(13) . . ?
C2_6 C1_6 C4_3 110.53(13) . . ?
C4_6 C1_6 C3_6 105.24(14) . . ?
C2_6 C1_6 C3_6 110.49(14) . . ?
C4_3 C1_6 C3_6 113.02(13) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C4_6 H4A_6 109.5 . . ?
C1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Al1 N1 B1 -76.65(10) . . . . ?
C1_3 Al1 N1 B1 112.47(10) . . . . ?
C2_3 Al1 N1 B1 154.06(9) . . . . ?
C10 Al1 N1 B1 2.71(9) . . . . ?
C1 Al1 N1 C1_2 91.83(14) . . . . ?
C1_3 Al1 N1 C1_2 -79.05(14) . . . . ?
C2_3 Al1 N1 C1_2 -37.47(14) . . . . ?
B1 Al1 N1 C1_2 168.48(18) . . . . ?
C10 Al1 N1 C1_2 171.19(14) . . . . ?
C1_2 N1 B1 C1_1 8.9(2) . . . . ?
Al1 N1 B1 C1_1 178.45(13) . . . . ?
C1_2 N1 B1 C10 -174.05(12) . . . . ?
Al1 N1 B1 C10 -4.50(14) . . . . ?
C1_2 N1 B1 Al1 -169.55(16) . . . . ?
C4 C1 C2 C3 -95.4(2) . . . . ?
Al1 C1 C2 C3 70.8(2) . . . . ?
C2 C1 C4 C7 -177.44(13) . . . . ?
Al1 C1 C4 C7 13.70(16) . . . . ?
C2 C1 C4 C5 0.3(2) . . . . ?
Al1 C1 C4 C5 -168.56(12) . . . . ?
C1 C4 C5 C6 -79.7(2) . . . . ?
C7 C4 C5 C6 98.02(18) . . . . ?
C1 C4 C7 C10 -49.8(2) . . . . ?
C5 C4 C7 C10 132.37(15) . . . . ?
C1 C4 C7 C8 127.00(15) . . . . ?
C5 C4 C7 C8 -50.87(17) . . . . ?
C10 C7 C8 C9 108.89(17) . . . . ?
C4 C7 C8 C9 -67.93(17) . . . . ?
C4 C7 C10 C11 176.28(13) . . . . ?
C8 C7 C10 C11 -0.2(2) . . . . ?
C4 C7 C10 B1 -18.3(2) . . . . ?
C8 C7 C10 B1 165.25(14) . . . . ?
C4 C7 C10 Al1 42.53(14) . . . . ?
C8 C7 C10 Al1 -133.93(13) . . . . ?
N1 B1 C10 C7 70.8(2) . . . . ?
C1_1 B1 C10 C7 -111.82(17) . . . . ?
Al1 B1 C10 C7 67.26(14) . . . . ?
N1 B1 C10 C11 -123.07(14) . . . . ?
C1_1 B1 C10 C11 54.36(16) . . . . ?
Al1 B1 C10 C11 -126.56(11) . . . . ?
N1 B1 C10 Al1 3.49(11) . . . . ?
C1_1 B1 C10 Al1 -179.08(12) . . . . ?
C7 C10 C11 C12 79.30(18) . . . . ?
B1 C10 C11 C12 -88.46(16) . . . . ?
Al1 C10 C11 C12 -171.09(11) . . . . ?
N1 B1 C1_1 C2_1 -102.11(18) . . . . ?
C10 B1 C1_1 C2_1 80.73(17) . . . . ?
N1 B1 C1_1 C6_1 80.6(2) . . . . ?
C10 B1 C1_1 C6_1 -96.52(17) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.9(2) . . . . ?
B1 C1_1 C2_1 C3_1 -179.25(14) . . . . ?
C6_1 C1_1 C2_1 C7_1 178.06(14) . . . . ?
B1 C1_1 C2_1 C7_1 0.7(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.7(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 -179.26(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.5(2) . . . . ?
C2_1 C3_1 C4_1 C8_1 -179.25(16) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.5(2) . . . . ?
C8_1 C4_1 C5_1 C6_1 179.30(16) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(3) . . . . ?
C4_1 C5_1 C6_1 C9_1 177.77(16) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.9(2) . . . . ?
B1 C1_1 C6_1 C5_1 179.18(15) . . . . ?
C2_1 C1_1 C6_1 C9_1 -176.54(15) . . . . ?
B1 C1_1 C6_1 C9_1 0.7(2) . . . . ?
B1 N1 C1_2 C4_2 176.01(14) . . . . ?
Al1 N1 C1_2 C4_2 10.22(19) . . . . ?
B1 N1 C1_2 C2_2 56.58(19) . . . . ?
Al1 N1 C1_2 C2_2 -109.20(14) . . . . ?
B1 N1 C1_2 C3_2 -64.89(19) . . . . ?
Al1 N1 C1_2 C3_2 129.33(13) . . . . ?
C5_3 C1_3 C2_3 C3_3 -1.66(16) . . . . ?
C1_4 C1_3 C2_3 C3_3 -135.80(14) . . . . ?
Al1 C1_3 C2_3 C3_3 99.41(11) . . . . ?
C5_3 C1_3 C2_3 Al1 -101.07(10) . . . . ?
C1_4 C1_3 C2_3 Al1 124.79(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.35(16) . . . . ?
Al1 C2_3 C3_3 C4_3 62.05(13) . . . . ?
C1_3 C2_3 C3_3 C1_5 174.10(12) . . . . ?
Al1 C2_3 C3_3 C1_5 -125.20(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.44(16) . . . . ?
C1_5 C3_3 C4_3 C5_3 -171.91(15) . . . . ?
C2_3 C3_3 C4_3 C1_6 -178.81(15) . . . . ?
C1_5 C3_3 C4_3 C1_6 9.7(3) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.64(17) . . . . ?
C1_6 C4_3 C5_3 C1_3 177.95(13) . . . . ?
C2_3 C1_3 C5_3 C4_3 1.38(16) . . . . ?
C1_4 C1_3 C5_3 C4_3 135.34(14) . . . . ?
Al1 C1_3 C5_3 C4_3 -87.94(12) . . . . ?
C5_3 C1_3 C1_4 C2_4 172.62(13) . . . . ?
C2_3 C1_3 C1_4 C2_4 -61.04(17) . . . . ?
Al1 C1_3 C1_4 C2_4 44.69(16) . . . . ?
C5_3 C1_3 C1_4 C3_4 51.31(18) . . . . ?
C2_3 C1_3 C1_4 C3_4 177.65(13) . . . . ?
Al1 C1_3 C1_4 C3_4 -76.62(15) . . . . ?
C5_3 C1_3 C1_4 C4_4 -67.45(17) . . . . ?
C2_3 C1_3 C1_4 C4_4 58.89(18) . . . . ?
Al1 C1_3 C1_4 C4_4 164.62(11) . . . . ?
C2_3 C3_3 C1_5 C3_5 141.71(15) . . . . ?
C4_3 C3_3 C1_5 C3_5 -47.7(2) . . . . ?
C2_3 C3_3 C1_5 C2_5 21.8(2) . . . . ?
C4_3 C3_3 C1_5 C2_5 -167.67(16) . . . . ?
C2_3 C3_3 C1_5 C4_5 -94.44(17) . . . . ?
C4_3 C3_3 C1_5 C4_5 76.1(2) . . . . ?
C5_3 C4_3 C1_6 C4_6 12.8(2) . . . . ?
C3_3 C4_3 C1_6 C4_6 -169.06(16) . . . . ?
C5_3 C4_3 C1_6 C2_6 -105.27(17) . . . . ?
C3_3 C4_3 C1_6 C2_6 72.9(2) . . . . ?
C5_3 C4_3 C1_6 C3_6 130.31(16) . . . . ?
C3_3 C4_3 C1_6 C3_6 -51.5(2) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.043



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2084217'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Dimer Sauerstoff insertion'
_chemical_name_common            'Dimer Sauerstoff insertion'
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H98 Al2 O4'
_chemical_formula_sum            'C58 H98 Al2 O4'
_chemical_formula_weight         913.32

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.3237(16)
_cell_length_b                   10.969(2)
_cell_length_c                   13.631(2)
_cell_angle_alpha                69.689(8)
_cell_angle_beta                 83.282(7)
_cell_angle_gamma                74.821(6)
_cell_volume                     1396.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8340
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      32.84


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SadAbs - (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0470
1.00 -1.00 1.00 0.0230
0.00 1.00 0.00 0.0560
0.00 -1.00 0.00 0.0460
-1.00 0.00 0.00 0.0470
1.00 0.00 0.00 0.0280
-1.00 1.00 1.00 0.0590
1.00 -1.00 -1.00 0.0270
0.00 0.00 1.00 0.0430
0.00 0.00 -1.00 0.0230
-1.00 -1.00 1.00 0.0580
1.00 1.00 -1.00 0.0380
-1.00 -1.00 0.00 0.0610
1.00 1.00 0.00 0.0520
-1.00 -1.00 -1.00 0.0580
1.00 1.00 1.00 0.0650

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            37881
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5068
_reflns_number_gt                3975
_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       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+2.8756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5068
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.48235(9) 0.51268(9) 0.09851(7) 0.0139(2) Uani 1 1 d . . . . .
O1 O 0.4643(2) 0.39550(19) 0.03578(15) 0.0133(5) Uani 1 1 d . . . . .
C1 C 0.6342(3) 0.4023(3) 0.1843(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.6688(3) 0.2695(3) 0.1978(2) 0.0181(7) Uani 1 1 d . . . . .
O2 O 0.3437(2) 0.6280(2) 0.11828(17) 0.0190(5) Uani 1 1 d . . . . .
C3 C 0.5843(3) 0.1991(3) 0.1649(2) 0.0185(7) Uani 1 1 d . . . . .
C4 C 0.4957(3) 0.2566(3) 0.0880(2) 0.0153(7) Uani 1 1 d . . . . .
C5 C 0.2298(3) 0.6072(3) 0.1879(3) 0.0200(7) Uani 1 1 d . . . . .
C8 C 0.2470(3) 0.4230(3) 0.3445(2) 0.0185(7) Uani 1 1 d . . . . .
C7 C 0.2422(3) 0.5451(3) 0.3690(3) 0.0249(8) Uani 1 1 d . . . . .
H7 H 0.242805 0.547203 0.438059 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2368(3) 0.6523(3) 0.2828(3) 0.0206(7) Uani 1 1 d . . . . .
C9 C 0.2418(3) 0.4580(3) 0.2412(3) 0.0216(7) Uani 1 1 d . . . . .
H9 H 0.245081 0.397145 0.205045 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7206(4) 0.4702(3) 0.2198(3) 0.0253(8) Uani 1 1 d . . . . .
H10A H 0.740791 0.545762 0.159761 0.030 Uiso 1 1 calc R U . . .
H10B H 0.806701 0.405844 0.244827 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6506(4) 0.5224(4) 0.3076(3) 0.0369(10) Uani 1 1 d . . . . .
H11A H 0.707047 0.569666 0.326480 0.055 Uiso 1 1 calc R U . . .
H11B H 0.635947 0.447007 0.368848 0.055 Uiso 1 1 calc R U . . .
H11C H 0.564018 0.583939 0.283743 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8017(4) 0.1803(3) 0.2472(3) 0.0274(8) Uani 1 1 d . . . . .
H12A H 0.822066 0.096546 0.229973 0.033 Uiso 1 1 calc R U . . .
H12B H 0.874407 0.226724 0.215684 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8013(4) 0.1449(4) 0.3654(3) 0.0394(10) Uani 1 1 d . . . . .
H13A H 0.887499 0.084721 0.391976 0.059 Uiso 1 1 calc R U . . .
H13B H 0.728537 0.100387 0.397290 0.059 Uiso 1 1 calc R U . . .
H13C H 0.787693 0.226761 0.383064 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6013(4) 0.0489(3) 0.2217(3) 0.0254(8) Uani 1 1 d . . . . .
H14A H 0.638204 0.026750 0.291290 0.030 Uiso 1 1 calc R U . . .
H14B H 0.511208 0.029551 0.233485 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6908(4) -0.0437(3) 0.1670(3) 0.0346(9) Uani 1 1 d . . . . .
H15A H 0.691500 -0.136854 0.208723 0.052 Uiso 1 1 calc R U . . .
H15B H 0.782336 -0.030960 0.159470 0.052 Uiso 1 1 calc R U . . .
H15C H 0.656114 -0.023041 0.097706 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4186(3) 0.1905(3) 0.0433(3) 0.0183(7) Uani 1 1 d . . . . .
H16A H 0.452351 0.092254 0.073137 0.022 Uiso 1 1 calc R U . . .
H16B H 0.436258 0.216438 -0.033300 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2674(3) 0.2258(3) 0.0641(3) 0.0248(8) Uani 1 1 d . . . . .
H17A H 0.223913 0.180151 0.031961 0.037 Uiso 1 1 calc R U . . .
H17B H 0.232586 0.322790 0.034011 0.037 Uiso 1 1 calc R U . . .
H17C H 0.248447 0.197197 0.139760 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2602(4) 0.2852(3) 0.4267(3) 0.0276(8) Uani 1 1 d . . . . .
C19 C 0.1459(4) 0.2895(4) 0.5077(3) 0.0432(11) Uani 1 1 d . . . . .
H19A H 0.156625 0.201580 0.562198 0.065 Uiso 1 1 calc R U . . .
H19B H 0.059984 0.312995 0.473811 0.065 Uiso 1 1 calc R U . . .
H19C H 0.147507 0.356844 0.539363 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3941(4) 0.2473(4) 0.4805(3) 0.0444(11) Uani 1 1 d . . . . .
H20A H 0.404081 0.159153 0.534683 0.067 Uiso 1 1 calc R U . . .
H20B H 0.395780 0.314079 0.512683 0.067 Uiso 1 1 calc R U . . .
H20C H 0.468060 0.244416 0.428674 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2578(5) 0.1820(4) 0.3760(3) 0.0397(10) Uani 1 1 d . . . . .
H21A H 0.271242 0.093108 0.429463 0.059 Uiso 1 1 calc R U . . .
H21B H 0.329750 0.181979 0.322343 0.059 Uiso 1 1 calc R U . . .
H21C H 0.170908 0.204566 0.343750 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2469(4) 0.7880(3) 0.2831(3) 0.0240(8) Uani 1 1 d . . . . .
C23 C 0.3331(4) 0.8553(3) 0.1919(3) 0.0284(8) Uani 1 1 d . . . . .
H23A H 0.331225 0.944643 0.192984 0.043 Uiso 1 1 calc R U . . .
H23B H 0.297562 0.863259 0.125793 0.043 Uiso 1 1 calc R U . . .
H23C H 0.425732 0.801346 0.198410 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1079(4) 0.8867(4) 0.2828(3) 0.0348(9) Uani 1 1 d . . . . .
H24A H 0.120276 0.969010 0.289377 0.052 Uiso 1 1 calc R U . . .
H24B H 0.051995 0.845205 0.341701 0.052 Uiso 1 1 calc R U . . .
H24C H 0.063722 0.907950 0.217001 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3130(4) 0.7708(4) 0.3839(3) 0.0385(10) Uani 1 1 d . . . . .
H25A H 0.326124 0.857221 0.381283 0.058 Uiso 1 1 calc R U . . .
H25B H 0.400047 0.706196 0.390224 0.058 Uiso 1 1 calc R U . . .
H25C H 0.254837 0.738211 0.444385 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0985(3) 0.6713(3) 0.1217(3) 0.0191(7) Uani 1 1 d . . . . .
C27 C -0.0246(3) 0.6706(4) 0.1956(3) 0.0275(8) Uani 1 1 d . . . . .
H27A H -0.106047 0.701970 0.154792 0.041 Uiso 1 1 calc R U . . .
H27B H -0.026623 0.729994 0.235671 0.041 Uiso 1 1 calc R U . . .
H27C H -0.020041 0.579426 0.243755 0.041 Uiso 1 1 calc R U . . .
C28 C 0.0989(4) 0.8113(3) 0.0467(3) 0.0292(8) Uani 1 1 d . . . . .
H28A H 0.018753 0.846081 0.004164 0.044 Uiso 1 1 calc R U . . .
H28B H 0.179438 0.807653 0.000915 0.044 Uiso 1 1 calc R U . . .
H28C H 0.098922 0.870201 0.086731 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0925(4) 0.5875(3) 0.0529(3) 0.0252(8) Uani 1 1 d . . . . .
H29A H 0.022485 0.636984 0.001274 0.038 Uiso 1 1 calc R U . . .
H29B H 0.071645 0.502587 0.096994 0.038 Uiso 1 1 calc R U . . .
H29C H 0.179440 0.569505 0.016656 0.038 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 O2 1.709(2) . ?
Al1 O1 1.829(2) . ?
Al1 O1 1.856(2) 2_665 ?
Al1 C1 1.935(3) . ?
Al1 Al1 2.7676(19) 2_665 ?
O1 C4 1.405(3) . ?
C1 C2 1.357(4) . ?
C1 C10 1.511(5) . ?
C2 C3 1.497(5) . ?
C2 C12 1.533(5) . ?
O2 C5 1.437(4) . ?
C3 C4 1.341(4) . ?
C3 C14 1.529(4) . ?
C4 C16 1.501(4) . ?
C5 C9 1.520(4) . ?
C5 C6 1.552(5) . ?
C5 C26 1.579(5) . ?
C8 C9 1.329(5) . ?
C8 C7 1.476(5) . ?
C8 C18 1.520(4) . ?
C7 C6 1.338(5) . ?
C7 H7 0.9500 . ?
C6 C22 1.520(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.529(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.524(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(5) . ?
C18 C21 1.522(5) . ?
C18 C20 1.532(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.526(5) . ?
C22 C25 1.536(5) . ?
C22 C24 1.555(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.522(5) . ?
C26 C27 1.526(4) . ?
C26 C29 1.540(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
O2 Al1 O1 119.27(11) . . ?
O2 Al1 O1 100.70(10) . 2_665 ?
O1 Al1 O1 82.62(10) . 2_665 ?
O2 Al1 C1 132.50(13) . . ?
O1 Al1 C1 98.93(12) . . ?
O1 Al1 C1 111.91(12) 2_665 . ?
O2 Al1 Al1 116.59(9) . 2_665 ?
O1 Al1 Al1 41.68(7) . 2_665 ?
O1 Al1 Al1 40.94(7) 2_665 2_665 ?
C1 Al1 Al1 110.66(11) . 2_665 ?
C4 O1 Al1 121.47(19) . . ?
C4 O1 Al1 127.82(18) . 2_665 ?
Al1 O1 Al1 97.38(10) . 2_665 ?
C2 C1 C10 122.7(3) . . ?
C2 C1 Al1 118.2(2) . . ?
C10 C1 Al1 118.5(2) . . ?
C1 C2 C3 123.9(3) . . ?
C1 C2 C12 121.2(3) . . ?
C3 C2 C12 114.9(3) . . ?
C5 O2 Al1 129.01(19) . . ?
C4 C3 C2 125.3(3) . . ?
C4 C3 C14 116.8(3) . . ?
C2 C3 C14 117.9(3) . . ?
C3 C4 O1 121.7(3) . . ?
C3 C4 C16 128.2(3) . . ?
O1 C4 C16 110.1(3) . . ?
O2 C5 C9 109.6(2) . . ?
O2 C5 C6 110.0(3) . . ?
C9 C5 C6 101.2(3) . . ?
O2 C5 C26 108.5(2) . . ?
C9 C5 C26 109.7(3) . . ?
C6 C5 C26 117.5(3) . . ?
C9 C8 C7 107.3(3) . . ?
C9 C8 C18 129.0(3) . . ?
C7 C8 C18 123.7(3) . . ?
C6 C7 C8 112.2(3) . . ?
C6 C7 H7 123.9 . . ?
C8 C7 H7 123.9 . . ?
C7 C6 C22 123.8(3) . . ?
C7 C6 C5 107.4(3) . . ?
C22 C6 C5 128.7(3) . . ?
C8 C9 C5 111.8(3) . . ?
C8 C9 H9 124.1 . . ?
C5 C9 H9 124.1 . . ?
C1 C10 C11 111.4(3) . . ?
C1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C2 113.8(3) . . ?
C13 C12 H12A 108.8 . . ?
C2 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C3 116.4(3) . . ?
C15 C14 H14A 108.2 . . ?
C3 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C3 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 C17 114.1(3) . . ?
C4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 C19 109.6(3) . . ?
C8 C18 C21 110.6(3) . . ?
C19 C18 C21 110.0(3) . . ?
C8 C18 C20 108.0(3) . . ?
C19 C18 C20 109.1(3) . . ?
C21 C18 C20 109.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C22 C23 112.8(3) . . ?
C6 C22 C25 109.6(3) . . ?
C23 C22 C25 106.7(3) . . ?
C6 C22 C24 113.2(3) . . ?
C23 C22 C24 108.6(3) . . ?
C25 C22 C24 105.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.9(3) . . ?
C28 C26 C29 106.0(3) . . ?
C27 C26 C29 108.4(3) . . ?
C28 C26 C5 111.5(3) . . ?
C27 C26 C5 109.4(3) . . ?
C29 C26 C5 109.6(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
O2 Al1 O1 C4 -118.3(2) . . . . ?
O1 Al1 O1 C4 143.5(2) 2_665 . . . ?
C1 Al1 O1 C4 32.4(2) . . . . ?
Al1 Al1 O1 C4 143.5(2) 2_665 . . . ?
O2 Al1 O1 Al1 98.16(12) . . . 2_665 ?
O1 Al1 O1 Al1 0.0 2_665 . . 2_665 ?
C1 Al1 O1 Al1 -111.14(12) . . . 2_665 ?
C10 C1 C2 C3 179.0(3) . . . . ?
Al1 C1 C2 C3 -10.2(4) . . . . ?
C10 C1 C2 C12 -2.1(5) . . . . ?
Al1 C1 C2 C12 168.7(2) . . . . ?
O1 Al1 O2 C5 68.3(3) . . . . ?
O1 Al1 O2 C5 155.8(2) 2_665 . . . ?
C1 Al1 O2 C5 -70.7(3) . . . . ?
Al1 Al1 O2 C5 115.7(2) 2_665 . . . ?
C1 C2 C3 C4 26.0(5) . . . . ?
C12 C2 C3 C4 -152.9(3) . . . . ?
C1 C2 C3 C14 -155.2(3) . . . . ?
C12 C2 C3 C14 25.9(4) . . . . ?
C2 C3 C4 O1 -6.1(5) . . . . ?
C14 C3 C4 O1 175.1(3) . . . . ?
C2 C3 C4 C16 172.9(3) . . . . ?
C14 C3 C4 C16 -5.9(5) . . . . ?
Al1 O1 C4 C3 -25.8(4) . . . . ?
Al1 O1 C4 C3 106.0(3) 2_665 . . . ?
Al1 O1 C4 C16 155.03(19) . . . . ?
Al1 O1 C4 C16 -73.2(3) 2_665 . . . ?
Al1 O2 C5 C9 -4.4(4) . . . . ?
Al1 O2 C5 C6 106.1(3) . . . . ?
Al1 O2 C5 C26 -124.1(2) . . . . ?
C9 C8 C7 C6 -1.2(4) . . . . ?
C18 C8 C7 C6 177.0(3) . . . . ?
C8 C7 C6 C22 -172.8(3) . . . . ?
C8 C7 C6 C5 3.1(4) . . . . ?
O2 C5 C6 C7 -119.3(3) . . . . ?
C9 C5 C6 C7 -3.5(3) . . . . ?
C26 C5 C6 C7 115.9(3) . . . . ?
O2 C5 C6 C22 56.2(4) . . . . ?
C9 C5 C6 C22 172.1(3) . . . . ?
C26 C5 C6 C22 -68.5(4) . . . . ?
C7 C8 C9 C5 -1.3(4) . . . . ?
C18 C8 C9 C5 -179.4(3) . . . . ?
O2 C5 C9 C8 119.1(3) . . . . ?
C6 C5 C9 C8 2.9(4) . . . . ?
C26 C5 C9 C8 -122.0(3) . . . . ?
C2 C1 C10 C11 -114.3(4) . . . . ?
Al1 C1 C10 C11 75.0(3) . . . . ?
C1 C2 C12 C13 76.4(4) . . . . ?
C3 C2 C12 C13 -104.6(4) . . . . ?
C4 C3 C14 C15 80.4(4) . . . . ?
C2 C3 C14 C15 -98.6(4) . . . . ?
C3 C4 C16 C17 113.7(4) . . . . ?
O1 C4 C16 C17 -67.2(3) . . . . ?
C9 C8 C18 C19 -125.3(4) . . . . ?
C7 C8 C18 C19 56.8(4) . . . . ?
C9 C8 C18 C21 -3.9(5) . . . . ?
C7 C8 C18 C21 178.2(3) . . . . ?
C9 C8 C18 C20 116.0(4) . . . . ?
C7 C8 C18 C20 -61.9(4) . . . . ?
C7 C6 C22 C23 139.0(3) . . . . ?
C5 C6 C22 C23 -35.9(5) . . . . ?
C7 C6 C22 C25 20.2(5) . . . . ?
C5 C6 C22 C25 -154.7(3) . . . . ?
C7 C6 C22 C24 -97.2(4) . . . . ?
C5 C6 C22 C24 87.9(4) . . . . ?
O2 C5 C26 C28 -46.6(3) . . . . ?
C9 C5 C26 C28 -166.2(3) . . . . ?
C6 C5 C26 C28 79.0(4) . . . . ?
O2 C5 C26 C27 -170.9(2) . . . . ?
C9 C5 C26 C27 69.5(3) . . . . ?
C6 C5 C26 C27 -45.4(4) . . . . ?
O2 C5 C26 C29 70.4(3) . . . . ?
C9 C5 C26 C29 -49.2(3) . . . . ?
C6 C5 C26 C29 -164.0(3) . . . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2084218'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Morpholine Addukt'
_chemical_name_common            'Morpholine Addukt'
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H60 Al N O3'
_chemical_formula_sum            'C34 H60 Al N O3'
_chemical_formula_weight         557.81

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.5142(11)
_cell_length_b                   11.6374(5)
_cell_length_c                   14.3998(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.907(2)
_cell_angle_gamma                90
_cell_volume                     3429.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9701
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      33.00


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.2320
0.00 -1.00 0.00 0.2490
0.00 1.00 1.00 0.1680
0.00 1.00 -1.00 0.2480
0.00 -1.00 1.00 0.2170
-1.00 0.00 -1.00 0.1590
1.00 0.00 1.00 0.0970
-1.00 1.00 -1.00 0.2440
1.00 -1.00 1.00 0.1940
-1.00 1.00 0.00 0.2200
1.00 -1.00 0.00 0.2110
1.00 1.00 -1.00 0.2180
1.00 -1.00 -1.00 0.1720
1.00 1.00 0.00 0.2380
-1.00 -1.00 0.00 0.2460
0.00 0.00 -1.00 0.1520
0.00 0.00 1.00 0.1120
-1.00 -1.00 -1.00 0.1940
1.00 0.00 0.00 0.0780
-1.00 0.00 0.00 0.0850

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            110862
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6040
_reflns_number_gt                4994
_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       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on  ALL data will be even larger.The atomic displacement parameters of 
atoms  C1_3 > C5_13, C1_5 > C4_15, C1_6 > C4_16, C1_7 > C2_17 and
 C1_8 > C2_18  were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).

The whole molecule is disordered, that is why
the displacement parameters of atoms C1_3 > C5_13, C1_5 > C4_15, C1_6 > C4_16, C1_7 > C2_17 and
 C1_8 > C2_18 were restrained to the same value with similarity restraint SIMU.
The distances between atoms C5_13 C1_16 and C5_3 and C1_6 were restrained during refinement to 
the same value.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+3.3604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6040
_refine_ls_number_parameters     496
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.053
_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
C1_1 C 0.71740(12) 0.1975(3) 0.28351(16) 0.0493(7) Uani 1 1 d . . . . .
C2_1 C 0.65843(12) 0.1489(2) 0.29551(16) 0.0454(6) Uani 1 1 d . . . . .
C3_1 C 0.60234(11) 0.2272(2) 0.31988(17) 0.0432(6) Uani 1 1 d . . . . .
C4_1 C 0.61542(11) 0.3398(2) 0.33409(15) 0.0412(6) Uani 1 1 d . . . . .
C7_1 C 0.64669(14) 0.0207(3) 0.28564(19) 0.0568(7) Uani 1 1 d . . . . .
H7A_1 H 0.687802 -0.020557 0.303809 0.068 Uiso 1 1 calc R U . . .
H7B_1 H 0.613702 -0.002941 0.328943 0.068 Uiso 1 1 calc R U . . .
C8_1 C 0.62330(14) -0.0144(3) 0.1875(2) 0.0638(8) Uani 1 1 d . . . . .
H8A_1 H 0.582710 0.026405 0.168928 0.096 Uiso 1 1 calc R U . . .
H8B_1 H 0.615347 -0.097433 0.185631 0.096 Uiso 1 1 calc R U . . .
H8C_1 H 0.656732 0.005133 0.144699 0.096 Uiso 1 1 calc R U . . .
C9_1 C 0.53417(13) 0.1779(3) 0.3241(2) 0.0652(9) Uani 1 1 d . . . . .
H9A_1 H 0.537139 0.093098 0.327605 0.078 Uiso 1 1 calc R U . . .
H9B_1 H 0.515269 0.205404 0.381493 0.078 Uiso 1 1 calc R U . . .
C10_1 C 0.48894(12) 0.2109(3) 0.2408(3) 0.0684(9) Uani 1 1 d . . . . .
H10A_1 H 0.487395 0.294778 0.235117 0.103 Uiso 1 1 calc R U . . .
H10B_1 H 0.444966 0.181487 0.249212 0.103 Uiso 1 1 calc R U . . .
H10C_1 H 0.505198 0.177749 0.184255 0.103 Uiso 1 1 calc R U . . .
O1_2 O 0.70008(10) 0.43549(15) 0.18016(12) 0.0524(5) Uani 1 1 d . . . . .
C2_2 C 0.69251(18) 0.4906(2) 0.0254(2) 0.0666(9) Uani 1 1 d . . . . .
H2A_2 H 0.688718 0.462493 -0.039614 0.080 Uiso 1 1 calc R U . . .
H2B_2 H 0.736500 0.524560 0.037644 0.080 Uiso 1 1 calc R U . . .
O2_2 O 0.57739(13) 0.53591(17) 0.02361(13) 0.0684(6) Uani 1 1 d . . . . .
C3_2 C 0.6410(2) 0.5809(3) 0.0385(2) 0.0757(11) Uani 1 1 d . . . . .
H3A_2 H 0.646803 0.612173 0.102459 0.091 Uiso 1 1 calc R U . . .
H3B_2 H 0.646626 0.644911 -0.005562 0.091 Uiso 1 1 calc R U . . .
C4_2 C 0.61458(13) 0.3508(2) 0.08079(17) 0.0464(6) Uani 1 1 d . . . . .
H4A_2 H 0.607591 0.292059 0.128835 0.056 Uiso 1 1 calc R U . . .
H4B_2 H 0.606031 0.314607 0.018947 0.056 Uiso 1 1 calc R U . . .
C5_2 C 0.56770(16) 0.4486(2) 0.09072(18) 0.0555(7) Uani 1 1 d . . . . .
H5A_2 H 0.522295 0.419709 0.082351 0.067 Uiso 1 1 calc R U . . .
H5B_2 H 0.574190 0.481512 0.154087 0.067 Uiso 1 1 calc R U . . .
C1_2 C 0.72896(15) 0.2967(2) 0.06957(18) 0.0542(7) Uani 1 1 d . . . . .
H1A_2 H 0.774298 0.322399 0.080819 0.081 Uiso 1 1 calc R U . . .
H1B_2 H 0.721043 0.274292 0.004162 0.081 Uiso 1 1 calc R U . . .
H1C_2 H 0.721166 0.230642 0.109562 0.081 Uiso 1 1 calc R U . . .
N1_2 N 0.68401(11) 0.39180(17) 0.09104(14) 0.0466(5) Uani 1 1 d . . . . .
C1_3 C 0.82091(17) 0.4857(3) 0.3635(2) 0.0329(6) Uani 0.6475(16) 1 d . U P A 1
O1_3 O 0.75782(11) 0.4380(2) 0.36818(16) 0.0324(5) Uani 0.6475(16) 1 d . U P A
1
Al1_3 Al 0.70677(6) 0.35333(14) 0.29788(9) 0.0277(3) Uani 0.6475(16) 1 d . U P
A 1
C2_3 C 0.86606(16) 0.4093(3) 0.3112(2) 0.0335(7) Uani 0.6475(16) 1 d . U P A 1
H2_3 H 0.872351 0.329601 0.322901 0.040 Uiso 0.6475(16) 1 calc R U P A 1
C3_3 C 0.8949(9) 0.4665(13) 0.2486(9) 0.0323(10) Uani 0.6475(16) 1 d . U P A 1
C4_3 C 0.86548(17) 0.5827(3) 0.2404(2) 0.0338(7) Uani 0.6475(16) 1 d . U P A 1
H4_3 H 0.876413 0.639168 0.196405 0.041 Uiso 0.6475(16) 1 calc R U P A 1
C5_3 C 0.82144(18) 0.5967(4) 0.3036(3) 0.0328(7) Uani 0.6475(16) 1 d D U P A 1
C1_13 C 0.8613(3) 0.5225(6) 0.3934(4) 0.0328(10) Uani 0.3525(16) 1 d . U P A 2
Al_13 Al 0.70005(14) 0.3905(2) 0.2866(2) 0.0282(7) Uiso 0.3525(16) 1 d . U P A
2
O1_13 O 0.7468(2) 0.4993(4) 0.3367(3) 0.0291(8) Uani 0.3525(16) 1 d . U P A 2
C2_13 C 0.9114(3) 0.4819(5) 0.3494(4) 0.0338(10) Uani 0.3525(16) 1 d . U P A 2
H2_13 H 0.952050 0.459536 0.379443 0.041 Uiso 0.3525(16) 1 calc R U P A 2
C3_13 C 0.8944(17) 0.476(2) 0.2404(18) 0.0321(12) Uani 0.3525(16) 1 d . U P A 2
C4_13 C 0.8349(3) 0.5131(6) 0.2305(4) 0.0316(9) Uani 0.3525(16) 1 d . U P A 2
H4_13 H 0.810725 0.514429 0.171843 0.038 Uiso 0.3525(16) 1 calc R U P A 2
C5_13 C 0.8060(3) 0.5553(6) 0.3201(5) 0.0306(9) Uani 0.3525(16) 1 d D U P A 2
C1_4 C 0.94520(11) 0.4283(2) 0.18123(17) 0.0405(6) Uani 1 1 d . . . . .
C2_4 C 0.96500(14) 0.3045(2) 0.2056(2) 0.0580(8) Uani 1 1 d . . . . .
H2A_4 H 0.984836 0.301723 0.269440 0.087 Uiso 1 1 calc R U . . .
H2B_4 H 0.996614 0.277514 0.162471 0.087 Uiso 1 1 calc R U . . .
H2C_4 H 0.926225 0.255160 0.200539 0.087 Uiso 1 1 calc R U . . .
C3_4 C 0.91813(14) 0.4349(3) 0.08025(18) 0.0553(7) Uani 1 1 d . . . . .
H3A_4 H 0.880251 0.383849 0.071011 0.083 Uiso 1 1 calc R U . . .
H3B_4 H 0.951913 0.411050 0.039316 0.083 Uiso 1 1 calc R U . . .
H3C_4 H 0.904809 0.514035 0.065433 0.083 Uiso 1 1 calc R U . . .
C4_4 C 1.00564(13) 0.5046(3) 0.1939(2) 0.0611(8) Uani 1 1 d . . . . .
H4A_4 H 0.993626 0.584210 0.178590 0.092 Uiso 1 1 calc R U . . .
H4B_4 H 1.038595 0.478162 0.152611 0.092 Uiso 1 1 calc R U . . .
H4C_4 H 1.023508 0.500415 0.258700 0.092 Uiso 1 1 calc R U . . .
C1_5 C 0.8520(2) 0.5004(4) 0.4676(3) 0.0441(7) Uani 0.6475(16) 1 d . U P A 1
C2_5 C 0.8697(2) 0.3819(4) 0.5080(3) 0.0484(8) Uani 0.6475(16) 1 d . U P A 1
H2A_5 H 0.909571 0.354033 0.481478 0.073 Uiso 0.6475(16) 1 calc R U P A 1
H2B_5 H 0.833882 0.328067 0.492511 0.073 Uiso 0.6475(16) 1 calc R U P A 1
H2C_5 H 0.877170 0.387615 0.575768 0.073 Uiso 0.6475(16) 1 calc R U P A 1
C3_5 C 0.91413(19) 0.5738(4) 0.4705(3) 0.0471(8) Uani 0.6475(16) 1 d . U P A 1
H3A_5 H 0.902618 0.653329 0.454005 0.071 Uiso 0.6475(16) 1 calc R U P A 1
H3B_5 H 0.943816 0.543366 0.425987 0.071 Uiso 0.6475(16) 1 calc R U P A 1
H3C_5 H 0.935697 0.571743 0.533329 0.071 Uiso 0.6475(16) 1 calc R U P A 1
C4_5 C 0.8014(2) 0.5523(4) 0.5302(3) 0.0448(9) Uani 0.6475(16) 1 d . U P A 1
H4A_5 H 0.819567 0.553207 0.594975 0.067 Uiso 0.6475(16) 1 calc R U P A 1
H4B_5 H 0.761551 0.505662 0.525504 0.067 Uiso 0.6475(16) 1 calc R U P A 1
H4C_5 H 0.791037 0.630985 0.510012 0.067 Uiso 0.6475(16) 1 calc R U P A 1
C1_15 C 0.8962(4) 0.6343(7) 0.5403(5) 0.0485(13) Uani 0.3525(16) 1 d . U P A 2
H1A_15 H 0.941319 0.635264 0.521903 0.073 Uiso 0.3525(16) 1 calc R U P A 2
H1B_15 H 0.896257 0.631647 0.608308 0.073 Uiso 0.3525(16) 1 calc R U P A 2
H1C_15 H 0.873577 0.703906 0.517214 0.073 Uiso 0.3525(16) 1 calc R U P A 2
C2_15 C 0.8995(4) 0.4223(7) 0.5411(6) 0.0496(13) Uiso 0.3525(16) 1 d . U P A 2
H2A_15 H 0.885736 0.352241 0.507358 0.074 Uiso 0.3525(16) 1 calc R U P A 2
H2B_15 H 0.890681 0.414170 0.606817 0.074 Uiso 0.3525(16) 1 calc R U P A 2
H2C_15 H 0.946332 0.434508 0.535899 0.074 Uiso 0.3525(16) 1 calc R U P A 2
C3_15 C 0.8606(4) 0.5272(7) 0.4983(6) 0.0449(9) Uiso 0.3525(16) 1 d . U P A 2
C4_15 C 0.7930(4) 0.5116(8) 0.5343(7) 0.0432(14) Uiso 0.3525(16) 1 d . U P A 2
H4A_15 H 0.764763 0.575647 0.512861 0.065 Uiso 0.3525(16) 1 calc R U P A 2
H4B_15 H 0.796619 0.510094 0.602524 0.065 Uiso 0.3525(16) 1 calc R U P A 2
H4C_15 H 0.774001 0.439146 0.510718 0.065 Uiso 0.3525(16) 1 calc R U P A 2
C1_6 C 0.7799(3) 0.7060(4) 0.3080(5) 0.0433(7) Uani 0.6475(16) 1 d D U P A 1
C2_6 C 0.8100(2) 0.7963(4) 0.3746(3) 0.0529(8) Uani 0.6475(16) 1 d . U P A 1
H2A_6 H 0.813698 0.765157 0.438012 0.079 Uiso 0.6475(16) 1 calc R U P A 1
H2B_6 H 0.782127 0.864782 0.372856 0.079 Uiso 0.6475(16) 1 calc R U P A 1
H2C_6 H 0.853511 0.817060 0.355915 0.079 Uiso 0.6475(16) 1 calc R U P A 1
C3_6 C 0.70964(18) 0.6781(3) 0.3355(3) 0.0445(8) Uani 0.6475(16) 1 d . U P A 1
H3A_6 H 0.689031 0.623644 0.290569 0.067 Uiso 0.6475(16) 1 calc R U P A 1
H3B_6 H 0.683828 0.748939 0.335265 0.067 Uiso 0.6475(16) 1 calc R U P A 1
H3C_6 H 0.711773 0.644005 0.397827 0.067 Uiso 0.6475(16) 1 calc R U P A 1
C4_6 C 0.7727(2) 0.7606(4) 0.2114(3) 0.0511(9) Uani 0.6475(16) 1 d . U P A 1
H4A_6 H 0.814655 0.793153 0.196035 0.077 Uiso 0.6475(16) 1 calc R U P A 1
H4B_6 H 0.739765 0.821717 0.210866 0.077 Uiso 0.6475(16) 1 calc R U P A 1
H4C_6 H 0.758892 0.701992 0.165286 0.077 Uiso 0.6475(16) 1 calc R U P A 1
C1_16 C 0.7924(6) 0.6852(7) 0.3081(10) 0.0442(8) Uani 0.3525(16) 1 d D U P A 2
C2_16 C 0.8571(4) 0.7546(6) 0.2992(5) 0.0461(11) Uani 0.3525(16) 1 d . U P A 2
H2A_16 H 0.846650 0.835972 0.288855 0.069 Uiso 0.3525(16) 1 calc R U P A 2
H2B_16 H 0.879893 0.724962 0.246585 0.069 Uiso 0.3525(16) 1 calc R U P A 2
H2C_16 H 0.885186 0.746309 0.356629 0.069 Uiso 0.3525(16) 1 calc R U P A 2
C3_16 C 0.7569(4) 0.7388(6) 0.3877(5) 0.0458(10) Uani 0.3525(16) 1 d . U P A 2
H3A_16 H 0.717958 0.693339 0.398559 0.069 Uiso 0.3525(16) 1 calc R U P A 2
H3B_16 H 0.744004 0.817598 0.371150 0.069 Uiso 0.3525(16) 1 calc R U P A 2
H3C_16 H 0.786202 0.739671 0.444440 0.069 Uiso 0.3525(16) 1 calc R U P A 2
C4_16 C 0.7483(4) 0.7099(7) 0.2175(5) 0.0454(11) Uiso 0.3525(16) 1 d . U P A 2
H4A_16 H 0.709033 0.661938 0.216674 0.068 Uiso 0.3525(16) 1 calc R U P A 2
H4B_16 H 0.772617 0.692238 0.162976 0.068 Uiso 0.3525(16) 1 calc R U P A 2
H4C_16 H 0.735688 0.791155 0.216010 0.068 Uiso 0.3525(16) 1 calc R U P A 2
C1_7 C 0.5630(3) 0.4156(6) 0.3612(4) 0.0356(12) Uani 0.6475(16) 1 d . U P A 1
H1A_7 H 0.522828 0.370733 0.369720 0.043 Uiso 0.6475(16) 1 calc R U P A 1
H1B_7 H 0.553051 0.474422 0.312671 0.043 Uiso 0.6475(16) 1 calc R U P A 1
C2_7 C 0.58751(18) 0.4734(4) 0.4538(3) 0.0437(9) Uani 0.6475(16) 1 d . . P A 1
H2A_7 H 0.590435 0.415782 0.503565 0.066 Uiso 0.6475(16) 1 calc R U P A 1
H2B_7 H 0.556883 0.533922 0.469301 0.066 Uiso 0.6475(16) 1 calc R U P A 1
H2C_7 H 0.630740 0.506992 0.447179 0.066 Uiso 0.6475(16) 1 calc R U P A 1
C1_17 C 0.5707(7) 0.4438(11) 0.3704(11) 0.042(4) Uiso 0.3525(16) 1 d . . P A 2
H1A_17 H 0.546839 0.475128 0.313916 0.050 Uiso 0.3525(16) 1 calc R U P A 2
H1B_17 H 0.537349 0.406328 0.406788 0.050 Uiso 0.3525(16) 1 calc R U P A 2
C2_17 C 0.5922(4) 0.5405(8) 0.4232(6) 0.0544(19) Uiso 0.3525(16) 1 d . U P A 2
H2A_17 H 0.620979 0.515353 0.476471 0.082 Uiso 0.3525(16) 1 calc R U P A 2
H2B_17 H 0.554354 0.580737 0.445674 0.082 Uiso 0.3525(16) 1 calc R U P A 2
H2C_17 H 0.616137 0.592408 0.384209 0.082 Uiso 0.3525(16) 1 calc R U P A 2
C1_8 C 0.7753(3) 0.1078(5) 0.2667(3) 0.0302(11) Uani 0.5 1 d . U P A 1
H1A_8 H 0.791863 0.115836 0.204079 0.036 Uiso 0.5 1 calc R U P A 1
H1B_8 H 0.762013 0.027276 0.276956 0.036 Uiso 0.5 1 calc R U P A 1
C2_8 C 0.8289(3) 0.1555(6) 0.3510(5) 0.0643(16) Uiso 0.5 1 d . . P A 1
H2A_8 H 0.822344 0.238022 0.360160 0.096 Uiso 0.5 1 calc R U P A 1
H2B_8 H 0.873435 0.141814 0.332982 0.096 Uiso 0.5 1 calc R U P A 1
H2C_8 H 0.822187 0.114501 0.408991 0.096 Uiso 0.5 1 calc R U P A 1
C1_18 C 0.7809(3) 0.1511(6) 0.2649(5) 0.0420(18) Uiso 0.5 1 d . . P A 2
H1A_18 H 0.808476 0.213658 0.242386 0.050 Uiso 0.5 1 calc R U P A 2
H1B_18 H 0.775211 0.092979 0.214730 0.050 Uiso 0.5 1 calc R U P A 2
C2_18 C 0.81833(19) 0.0920(4) 0.3561(3) 0.0248(8) Uiso 0.5 1 d . U P A 2
H2A_18 H 0.830120 0.151396 0.402502 0.037 Uiso 0.5 1 calc R U P A 2
H2B_18 H 0.857995 0.053422 0.338034 0.037 Uiso 0.5 1 calc R U P A 2
H2C_18 H 0.789392 0.035651 0.382732 0.037 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.357(4) . ?
C1_1 C1_18 1.452(7) . ?
C1_1 C1_8 1.611(6) . ?
C1_1 Al1_3 1.840(4) . ?
C1_1 Al_13 2.275(4) . ?
C2_1 C7_1 1.517(4) . ?
C2_1 C3_1 1.527(3) . ?
C3_1 C4_1 1.350(4) . ?
C3_1 C9_1 1.517(3) . ?
C4_1 C1_7 1.465(7) . ?
C4_1 C1_17 1.627(15) . ?
C4_1 Al1_3 1.985(2) . ?
C4_1 Al_13 1.998(4) . ?
C7_1 C8_1 1.516(4) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 C10_1 1.514(4) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
O1_2 N1_2 1.399(3) . ?
O1_2 Al_13 1.620(3) . ?
O1_2 Al1_3 1.943(2) . ?
C2_2 N1_2 1.506(3) . ?
C2_2 C3_2 1.512(4) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
O2_2 C3_2 1.408(4) . ?
O2_2 C5_2 1.425(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 N1_2 1.500(3) . ?
C4_2 C5_2 1.503(4) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C1_2 N1_2 1.487(3) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C1_3 O1_3 1.414(4) . ?
C1_3 C2_3 1.519(5) . ?
C1_3 C5_3 1.554(5) . ?
C1_3 C1_5 1.598(6) . ?
O1_3 Al1_3 1.717(3) . ?
C2_3 C3_3 1.295(14) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.482(15) . ?
C3_3 C1_4 1.531(17) . ?
C4_3 C5_3 1.335(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C1_6 1.534(5) . ?
C1_13 C2_13 1.329(9) . ?
C1_13 C3_15 1.513(10) . ?
C1_13 C5_13 1.544(10) . ?
Al_13 O1_13 1.717(5) . ?
O1_13 C5_13 1.413(9) . ?
C2_13 C3_13 1.59(3) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.30(4) . ?
C3_13 C1_4 1.49(3) . ?
C4_13 C5_13 1.536(9) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C1_16 1.544(6) . ?
C1_4 C3_4 1.523(4) . ?
C1_4 C4_4 1.526(3) . ?
C1_4 C2_4 1.531(4) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C2_5 1.531(6) . ?
C1_5 C3_5 1.534(6) . ?
C1_5 C4_5 1.543(6) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_15 C3_15 1.546(11) . ?
C1_15 H1A_15 0.9800 . ?
C1_15 H1B_15 0.9800 . ?
C1_15 H1C_15 0.9800 . ?
C2_15 C3_15 1.562(11) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 C4_15 1.525(13) . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C1_6 C2_6 1.525(8) . ?
C1_6 C4_6 1.527(8) . ?
C1_6 C3_6 1.556(7) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C1_16 C3_16 1.532(14) . ?
C1_16 C4_16 1.562(15) . ?
C1_16 C2_16 1.567(13) . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C1_7 C2_7 1.546(8) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C1_17 C2_17 1.412(15) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1B_17 0.9900 . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
C1_8 C2_8 1.675(8) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C1_18 C2_18 1.628(8) . ?
C1_18 H1A_18 0.9900 . ?
C1_18 H1B_18 0.9900 . ?
C2_18 H2A_18 0.9800 . ?
C2_18 H2B_18 0.9800 . ?
C2_18 H2C_18 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
C2_1 C1_1 C1_18 133.4(4) . . ?
C2_1 C1_1 C1_8 114.9(3) . . ?
C2_1 C1_1 Al1_3 106.44(19) . . ?
C1_8 C1_1 Al1_3 138.6(3) . . ?
C2_1 C1_1 Al_13 105.5(2) . . ?
C1_18 C1_1 Al_13 121.0(3) . . ?
C1_1 C2_1 C7_1 122.4(2) . . ?
C1_1 C2_1 C3_1 118.2(3) . . ?
C7_1 C2_1 C3_1 119.4(2) . . ?
C4_1 C3_1 C9_1 122.4(2) . . ?
C4_1 C3_1 C2_1 117.9(2) . . ?
C9_1 C3_1 C2_1 119.6(2) . . ?
C3_1 C4_1 C1_7 118.9(3) . . ?
C3_1 C4_1 C1_17 131.3(5) . . ?
C3_1 C4_1 Al1_3 102.64(17) . . ?
C1_7 C4_1 Al1_3 138.2(3) . . ?
C3_1 C4_1 Al_13 113.80(19) . . ?
C1_17 C4_1 Al_13 114.4(5) . . ?
C8_1 C7_1 C2_1 113.0(2) . . ?
C8_1 C7_1 H7A_1 109.0 . . ?
C2_1 C7_1 H7A_1 109.0 . . ?
C8_1 C7_1 H7B_1 109.0 . . ?
C2_1 C7_1 H7B_1 109.0 . . ?
H7A_1 C7_1 H7B_1 107.8 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C10_1 C9_1 C3_1 112.9(2) . . ?
C10_1 C9_1 H9A_1 109.0 . . ?
C3_1 C9_1 H9A_1 109.0 . . ?
C10_1 C9_1 H9B_1 109.0 . . ?
C3_1 C9_1 H9B_1 109.0 . . ?
H9A_1 C9_1 H9B_1 107.8 . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
N1_2 O1_2 Al_13 137.35(17) . . ?
N1_2 O1_2 Al1_3 128.30(14) . . ?
N1_2 C2_2 C3_2 109.9(2) . . ?
N1_2 C2_2 H2A_2 109.7 . . ?
C3_2 C2_2 H2A_2 109.7 . . ?
N1_2 C2_2 H2B_2 109.7 . . ?
C3_2 C2_2 H2B_2 109.7 . . ?
H2A_2 C2_2 H2B_2 108.2 . . ?
C3_2 O2_2 C5_2 109.4(2) . . ?
O2_2 C3_2 C2_2 111.7(3) . . ?
O2_2 C3_2 H3A_2 109.3 . . ?
C2_2 C3_2 H3A_2 109.3 . . ?
O2_2 C3_2 H3B_2 109.3 . . ?
C2_2 C3_2 H3B_2 109.3 . . ?
H3A_2 C3_2 H3B_2 107.9 . . ?
N1_2 C4_2 C5_2 111.0(2) . . ?
N1_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
N1_2 C4_2 H4B_2 109.4 . . ?
C5_2 C4_2 H4B_2 109.4 . . ?
H4A_2 C4_2 H4B_2 108.0 . . ?
O2_2 C5_2 C4_2 110.8(2) . . ?
O2_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
O2_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
N1_2 C1_2 H1A_2 109.5 . . ?
N1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
N1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
O1_2 N1_2 C1_2 110.5(2) . . ?
O1_2 N1_2 C4_2 111.64(17) . . ?
C1_2 N1_2 C4_2 109.9(2) . . ?
O1_2 N1_2 C2_2 105.55(19) . . ?
C1_2 N1_2 C2_2 109.75(19) . . ?
C4_2 N1_2 C2_2 109.3(2) . . ?
O1_3 C1_3 C2_3 112.7(3) . . ?
O1_3 C1_3 C5_3 113.2(3) . . ?
C2_3 C1_3 C5_3 100.6(3) . . ?
O1_3 C1_3 C1_5 107.7(3) . . ?
C2_3 C1_3 C1_5 108.1(3) . . ?
C5_3 C1_3 C1_5 114.4(3) . . ?
C1_3 O1_3 Al1_3 136.1(2) . . ?
O1_3 Al1_3 C1_1 124.03(15) . . ?
O1_3 Al1_3 O1_2 103.65(12) . . ?
C1_1 Al1_3 O1_2 112.88(11) . . ?
O1_3 Al1_3 C4_1 116.07(12) . . ?
C1_1 Al1_3 C4_1 94.15(13) . . ?
O1_2 Al1_3 C4_1 104.86(11) . . ?
C3_3 C2_3 C1_3 111.5(8) . . ?
C3_3 C2_3 H2_3 124.3 . . ?
C1_3 C2_3 H2_3 124.3 . . ?
C2_3 C3_3 C4_3 108.8(12) . . ?
C2_3 C3_3 C1_4 130.6(11) . . ?
C4_3 C3_3 C1_4 120.2(8) . . ?
C5_3 C4_3 C3_3 110.3(6) . . ?
C5_3 C4_3 H4_3 124.8 . . ?
C3_3 C4_3 H4_3 124.8 . . ?
C4_3 C5_3 C1_6 122.2(4) . . ?
C4_3 C5_3 C1_3 107.9(3) . . ?
C1_6 C5_3 C1_3 129.9(4) . . ?
C2_13 C1_13 C3_15 123.3(6) . . ?
C2_13 C1_13 C5_13 108.5(5) . . ?
C3_15 C1_13 C5_13 128.1(6) . . ?
O1_2 Al_13 O1_13 97.1(2) . . ?
O1_2 Al_13 C4_1 118.40(18) . . ?
O1_13 Al_13 C4_1 123.2(2) . . ?
O1_2 Al_13 C1_1 106.86(17) . . ?
O1_13 Al_13 C1_1 130.7(2) . . ?
C4_1 Al_13 C1_1 81.70(14) . . ?
C5_13 O1_13 Al_13 136.9(4) . . ?
C1_13 C2_13 C3_13 111.3(14) . . ?
C1_13 C2_13 H2_13 124.3 . . ?
C3_13 C2_13 H2_13 124.3 . . ?
C4_13 C3_13 C1_4 139(2) . . ?
C4_13 C3_13 C2_13 104(2) . . ?
C1_4 C3_13 C2_13 118(2) . . ?
C3_13 C4_13 C5_13 115.5(13) . . ?
C3_13 C4_13 H4_13 122.3 . . ?
C5_13 C4_13 H4_13 122.3 . . ?
O1_13 C5_13 C4_13 112.3(6) . . ?
O1_13 C5_13 C1_16 108.6(7) . . ?
C4_13 C5_13 C1_16 107.2(7) . . ?
O1_13 C5_13 C1_13 111.7(6) . . ?
C4_13 C5_13 C1_13 100.8(5) . . ?
C1_16 C5_13 C1_13 115.9(7) . . ?
C3_13 C1_4 C3_4 107.6(11) . . ?
C3_13 C1_4 C4_4 108.1(13) . . ?
C3_4 C1_4 C4_4 109.0(2) . . ?
C3_4 C1_4 C3_3 111.9(6) . . ?
C4_4 C1_4 C3_3 109.4(7) . . ?
C3_13 C1_4 C2_4 113.6(9) . . ?
C3_4 C1_4 C2_4 109.9(2) . . ?
C4_4 C1_4 C2_4 108.6(2) . . ?
C3_3 C1_4 C2_4 107.9(5) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_5 C1_5 C3_5 108.4(3) . . ?
C2_5 C1_5 C4_5 106.5(4) . . ?
C3_5 C1_5 C4_5 110.9(4) . . ?
C2_5 C1_5 C1_3 109.2(3) . . ?
C3_5 C1_5 C1_3 111.3(3) . . ?
C4_5 C1_5 C1_3 110.5(3) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C3_15 C1_15 H1A_15 109.5 . . ?
C3_15 C1_15 H1B_15 109.5 . . ?
H1A_15 C1_15 H1B_15 109.5 . . ?
C3_15 C1_15 H1C_15 109.5 . . ?
H1A_15 C1_15 H1C_15 109.5 . . ?
H1B_15 C1_15 H1C_15 109.5 . . ?
C3_15 C2_15 H2A_15 109.5 . . ?
C3_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C3_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C1_13 C3_15 C4_15 114.0(7) . . ?
C1_13 C3_15 C1_15 112.5(7) . . ?
C4_15 C3_15 C1_15 112.3(7) . . ?
C1_13 C3_15 C2_15 109.0(7) . . ?
C4_15 C3_15 C2_15 103.0(7) . . ?
C1_15 C3_15 C2_15 105.2(7) . . ?
C3_15 C4_15 H4A_15 109.5 . . ?
C3_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C3_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_6 C1_6 C4_6 107.3(4) . . ?
C2_6 C1_6 C5_3 113.3(4) . . ?
C4_6 C1_6 C5_3 109.1(4) . . ?
C2_6 C1_6 C3_6 109.1(4) . . ?
C4_6 C1_6 C3_6 106.5(4) . . ?
C5_3 C1_6 C3_6 111.3(4) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C4_6 H4A_6 109.5 . . ?
C1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C3_16 C1_16 C5_13 114.0(9) . . ?
C3_16 C1_16 C4_16 105.8(7) . . ?
C5_13 C1_16 C4_16 111.3(9) . . ?
C3_16 C1_16 C2_16 107.4(8) . . ?
C5_13 C1_16 C2_16 111.5(7) . . ?
C4_16 C1_16 C2_16 106.4(8) . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C1_16 C3_16 H3A_16 109.5 . . ?
C1_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C1_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C1_16 C4_16 H4A_16 109.5 . . ?
C1_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C1_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C4_1 C1_7 C2_7 106.9(4) . . ?
C4_1 C1_7 H1A_7 110.3 . . ?
C2_7 C1_7 H1A_7 110.3 . . ?
C4_1 C1_7 H1B_7 110.3 . . ?
C2_7 C1_7 H1B_7 110.3 . . ?
H1A_7 C1_7 H1B_7 108.6 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C2_17 C1_17 C4_1 127.1(10) . . ?
C2_17 C1_17 H1A_17 105.5 . . ?
C4_1 C1_17 H1A_17 105.5 . . ?
C2_17 C1_17 H1B_17 105.5 . . ?
C4_1 C1_17 H1B_17 105.5 . . ?
H1A_17 C1_17 H1B_17 106.1 . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?
C1_1 C1_8 C2_8 97.5(4) . . ?
C1_1 C1_8 H1A_8 112.3 . . ?
C2_8 C1_8 H1A_8 112.3 . . ?
C1_1 C1_8 H1B_8 112.3 . . ?
C2_8 C1_8 H1B_8 112.3 . . ?
H1A_8 C1_8 H1B_8 109.9 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_1 C1_18 C2_18 112.8(5) . . ?
C1_1 C1_18 H1A_18 109.0 . . ?
C2_18 C1_18 H1A_18 109.0 . . ?
C1_1 C1_18 H1B_18 109.0 . . ?
C2_18 C1_18 H1B_18 109.0 . . ?
H1A_18 C1_18 H1B_18 107.8 . . ?
C1_18 C2_18 H2A_18 109.5 . . ?
C1_18 C2_18 H2B_18 109.5 . . ?
H2A_18 C2_18 H2B_18 109.5 . . ?
C1_18 C2_18 H2C_18 109.5 . . ?
H2A_18 C2_18 H2C_18 109.5 . . ?
H2B_18 C2_18 H2C_18 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_18 C1_1 C2_1 C7_1 -3.4(6) . . . . ?
C1_8 C1_1 C2_1 C7_1 -5.0(4) . . . . ?
Al1_3 C1_1 C2_1 C7_1 177.8(2) . . . . ?
Al_13 C1_1 C2_1 C7_1 172.1(2) . . . . ?
C1_18 C1_1 C2_1 C3_1 176.6(4) . . . . ?
C1_8 C1_1 C2_1 C3_1 175.0(3) . . . . ?
Al1_3 C1_1 C2_1 C3_1 -2.2(3) . . . . ?
Al_13 C1_1 C2_1 C3_1 -7.9(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -4.2(3) . . . . ?
C7_1 C2_1 C3_1 C4_1 175.8(2) . . . . ?
C1_1 C2_1 C3_1 C9_1 173.8(2) . . . . ?
C7_1 C2_1 C3_1 C9_1 -6.3(3) . . . . ?
C9_1 C3_1 C4_1 C1_7 4.6(4) . . . . ?
C2_1 C3_1 C4_1 C1_7 -177.5(3) . . . . ?
C9_1 C3_1 C4_1 C1_17 9.0(8) . . . . ?
C2_1 C3_1 C4_1 C1_17 -173.1(8) . . . . ?
C9_1 C3_1 C4_1 Al1_3 -170.5(2) . . . . ?
C2_1 C3_1 C4_1 Al1_3 7.4(3) . . . . ?
C9_1 C3_1 C4_1 Al_13 -161.9(2) . . . . ?
C2_1 C3_1 C4_1 Al_13 16.0(3) . . . . ?
C1_1 C2_1 C7_1 C8_1 -90.9(3) . . . . ?
C3_1 C2_1 C7_1 C8_1 89.1(3) . . . . ?
C4_1 C3_1 C9_1 C10_1 72.8(4) . . . . ?
C2_1 C3_1 C9_1 C10_1 -105.0(3) . . . . ?
C5_2 O2_2 C3_2 C2_2 62.6(3) . . . . ?
N1_2 C2_2 C3_2 O2_2 -58.2(4) . . . . ?
C3_2 O2_2 C5_2 C4_2 -62.0(3) . . . . ?
N1_2 C4_2 C5_2 O2_2 57.9(3) . . . . ?
Al_13 O1_2 N1_2 C1_2 -65.7(3) . . . . ?
Al1_3 O1_2 N1_2 C1_2 -56.1(3) . . . . ?
Al_13 O1_2 N1_2 C4_2 57.0(3) . . . . ?
Al1_3 O1_2 N1_2 C4_2 66.6(3) . . . . ?
Al_13 O1_2 N1_2 C2_2 175.7(3) . . . . ?
Al1_3 O1_2 N1_2 C2_2 -174.67(19) . . . . ?
C5_2 C4_2 N1_2 O1_2 63.8(3) . . . . ?
C5_2 C4_2 N1_2 C1_2 -173.1(2) . . . . ?
C5_2 C4_2 N1_2 C2_2 -52.6(3) . . . . ?
C3_2 C2_2 N1_2 O1_2 -68.3(3) . . . . ?
C3_2 C2_2 N1_2 C1_2 172.6(3) . . . . ?
C3_2 C2_2 N1_2 C4_2 51.9(3) . . . . ?
C2_3 C1_3 O1_3 Al1_3 -32.9(5) . . . . ?
C5_3 C1_3 O1_3 Al1_3 80.4(4) . . . . ?
C1_5 C1_3 O1_3 Al1_3 -152.0(3) . . . . ?
C1_3 O1_3 Al1_3 C1_1 76.1(4) . . . . ?
C1_3 O1_3 Al1_3 O1_2 -54.2(4) . . . . ?
C1_3 O1_3 Al1_3 C4_1 -168.5(3) . . . . ?
C2_1 C1_1 Al1_3 O1_3 130.76(18) . . . . ?
C1_8 C1_1 Al1_3 O1_3 -45.4(4) . . . . ?
C2_1 C1_1 Al1_3 O1_2 -102.79(18) . . . . ?
C1_8 C1_1 Al1_3 O1_2 81.1(4) . . . . ?
C2_1 C1_1 Al1_3 C4_1 5.25(19) . . . . ?
C1_8 C1_1 Al1_3 C4_1 -170.9(3) . . . . ?
O1_3 C1_3 C2_3 C3_3 130.4(9) . . . . ?
C5_3 C1_3 C2_3 C3_3 9.6(9) . . . . ?
C1_5 C1_3 C2_3 C3_3 -110.7(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 -8.8(13) . . . . ?
C1_3 C2_3 C3_3 C1_4 178.3(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 4.1(13) . . . . ?
C1_4 C3_3 C4_3 C5_3 177.9(10) . . . . ?
C3_3 C4_3 C5_3 C1_6 -176.2(8) . . . . ?
C3_3 C4_3 C5_3 C1_3 2.2(8) . . . . ?
O1_3 C1_3 C5_3 C4_3 -127.1(3) . . . . ?
C2_3 C1_3 C5_3 C4_3 -6.7(4) . . . . ?
C1_5 C1_3 C5_3 C4_3 108.9(4) . . . . ?
O1_3 C1_3 C5_3 C1_6 51.2(6) . . . . ?
C2_3 C1_3 C5_3 C1_6 171.6(5) . . . . ?
C1_5 C1_3 C5_3 C1_6 -72.8(6) . . . . ?
N1_2 O1_2 Al_13 O1_13 166.2(3) . . . . ?
N1_2 O1_2 Al_13 C4_1 -59.8(4) . . . . ?
N1_2 O1_2 Al_13 C1_1 29.7(3) . . . . ?
O1_2 Al_13 O1_13 C5_13 -47.8(7) . . . . ?
C4_1 Al_13 O1_13 C5_13 -178.6(6) . . . . ?
C1_1 Al_13 O1_13 C5_13 71.7(7) . . . . ?
C3_15 C1_13 C2_13 C3_13 173.7(12) . . . . ?
C5_13 C1_13 C2_13 C3_13 -3.2(13) . . . . ?
C1_13 C2_13 C3_13 C4_13 0(2) . . . . ?
C1_13 C2_13 C3_13 C1_4 -178.3(14) . . . . ?
C1_4 C3_13 C4_13 C5_13 -179(2) . . . . ?
C2_13 C3_13 C4_13 C5_13 4(2) . . . . ?
Al_13 O1_13 C5_13 C4_13 4.3(10) . . . . ?
Al_13 O1_13 C5_13 C1_16 122.7(8) . . . . ?
Al_13 O1_13 C5_13 C1_13 -108.2(7) . . . . ?
C3_13 C4_13 C5_13 O1_13 -124.8(15) . . . . ?
C3_13 C4_13 C5_13 C1_16 115.9(15) . . . . ?
C3_13 C4_13 C5_13 C1_13 -5.7(15) . . . . ?
C2_13 C1_13 C5_13 O1_13 124.5(6) . . . . ?
C3_15 C1_13 C5_13 O1_13 -52.2(9) . . . . ?
C2_13 C1_13 C5_13 C4_13 5.0(7) . . . . ?
C3_15 C1_13 C5_13 C4_13 -171.7(7) . . . . ?
C2_13 C1_13 C5_13 C1_16 -110.3(8) . . . . ?
C3_15 C1_13 C5_13 C1_16 73.0(10) . . . . ?
C4_13 C3_13 C1_4 C3_4 5(3) . . . . ?
C2_13 C3_13 C1_4 C3_4 -178.2(14) . . . . ?
C4_13 C3_13 C1_4 C4_4 122(3) . . . . ?
C2_13 C3_13 C1_4 C4_4 -60.7(18) . . . . ?
C4_13 C3_13 C1_4 C2_4 -117(3) . . . . ?
C2_13 C3_13 C1_4 C2_4 60(2) . . . . ?
C2_3 C3_3 C1_4 C3_4 114.6(15) . . . . ?
C4_3 C3_3 C1_4 C3_4 -57.6(14) . . . . ?
C2_3 C3_3 C1_4 C4_4 -124.5(15) . . . . ?
C4_3 C3_3 C1_4 C4_4 63.3(13) . . . . ?
C2_3 C3_3 C1_4 C2_4 -6.4(18) . . . . ?
C4_3 C3_3 C1_4 C2_4 -178.6(10) . . . . ?
O1_3 C1_3 C1_5 C2_5 72.1(4) . . . . ?
C2_3 C1_3 C1_5 C2_5 -49.9(4) . . . . ?
C5_3 C1_3 C1_5 C2_5 -161.1(3) . . . . ?
O1_3 C1_3 C1_5 C3_5 -168.3(3) . . . . ?
C2_3 C1_3 C1_5 C3_5 69.7(4) . . . . ?
C5_3 C1_3 C1_5 C3_5 -41.4(4) . . . . ?
O1_3 C1_3 C1_5 C4_5 -44.7(4) . . . . ?
C2_3 C1_3 C1_5 C4_5 -166.7(3) . . . . ?
C5_3 C1_3 C1_5 C4_5 82.2(4) . . . . ?
C2_13 C1_13 C3_15 C4_15 -147.8(7) . . . . ?
C5_13 C1_13 C3_15 C4_15 28.4(11) . . . . ?
C2_13 C1_13 C3_15 C1_15 82.8(9) . . . . ?
C5_13 C1_13 C3_15 C1_15 -100.9(8) . . . . ?
C2_13 C1_13 C3_15 C2_15 -33.4(10) . . . . ?
C5_13 C1_13 C3_15 C2_15 142.9(7) . . . . ?
C4_3 C5_3 C1_6 C2_6 -92.9(6) . . . . ?
C1_3 C5_3 C1_6 C2_6 89.0(6) . . . . ?
C4_3 C5_3 C1_6 C4_6 26.5(7) . . . . ?
C1_3 C5_3 C1_6 C4_6 -151.5(4) . . . . ?
C4_3 C5_3 C1_6 C3_6 143.8(4) . . . . ?
C1_3 C5_3 C1_6 C3_6 -34.3(7) . . . . ?
O1_13 C5_13 C1_16 C3_16 52.6(11) . . . . ?
C4_13 C5_13 C1_16 C3_16 174.2(7) . . . . ?
C1_13 C5_13 C1_16 C3_16 -74.1(10) . . . . ?
O1_13 C5_13 C1_16 C4_16 -67.0(10) . . . . ?
C4_13 C5_13 C1_16 C4_16 54.6(10) . . . . ?
C1_13 C5_13 C1_16 C4_16 166.2(7) . . . . ?
O1_13 C5_13 C1_16 C2_16 174.4(7) . . . . ?
C4_13 C5_13 C1_16 C2_16 -64.0(10) . . . . ?
C1_13 C5_13 C1_16 C2_16 47.6(11) . . . . ?
C3_1 C4_1 C1_7 C2_7 123.5(4) . . . . ?
Al1_3 C4_1 C1_7 C2_7 -63.7(6) . . . . ?
C3_1 C4_1 C1_17 C2_17 148.0(10) . . . . ?
Al_13 C4_1 C1_17 C2_17 -41.1(16) . . . . ?
C2_1 C1_1 C1_8 C2_8 -126.7(4) . . . . ?
Al1_3 C1_1 C1_8 C2_8 49.2(5) . . . . ?
C2_1 C1_1 C1_18 C2_18 -75.3(6) . . . . ?
Al_13 C1_1 C1_18 C2_18 109.8(4) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_ReDr017_a
_database_code_depnum_ccdc_archive 'CCDC 2084216'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Nitrone
_chemical_name_common            Nitrone
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 Al N O'
_chemical_formula_sum            'C42 H60 Al N O'
_chemical_formula_weight         621.89

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.154(4)
_cell_length_b                   35.675(14)
_cell_length_c                   10.784(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.840(9)
_cell_angle_gamma                90
_cell_volume                     3626(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.14


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0120
-1.00 0.00 0.00 0.0580
-1.00 1.00 0.00 0.0550
-1.00 1.00 -1.00 0.0500
1.00 -1.00 1.00 0.0330
1.00 1.00 -1.00 0.0100
0.00 -1.00 0.00 0.0510
0.00 1.00 0.00 0.0430
0.00 -1.00 1.00 0.0250
-1.00 0.00 1.00 0.0620
0.00 1.00 1.00 0.0170
0.00 -1.00 -1.00 0.0680

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            63976
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7422
_reflns_number_gt                5354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+1.9792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7422
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1_1 C 0.6444(2) 0.34490(5) 0.40113(19) 0.0183(4) Uani 1 1 d . . . . .
C2_1 C 0.70325(19) 0.36605(6) 0.51216(19) 0.0190(4) Uani 1 1 d . . . . .
C3_1 C 0.7895(2) 0.40019(6) 0.51236(18) 0.0189(4) Uani 1 1 d . . . . .
C4_1 C 0.7339(2) 0.43252(6) 0.45171(19) 0.0196(4) Uani 1 1 d . . . . .
C5_1 C 0.57427(19) 0.43975(5) 0.38859(18) 0.0179(4) Uani 1 1 d . . . . .
H5_1 H 0.563070 0.467364 0.372155 0.021 Uiso 1 1 calc R U . . .
C6_1 C 0.5827(2) 0.32399(6) 0.04765(19) 0.0202(4) Uani 1 1 d . . . . .
C7_1 C 0.6575(2) 0.35568(6) 0.03020(18) 0.0196(4) Uani 1 1 d . . . . .
H7_1 H 0.617256 0.375047 -0.033088 0.023 Uiso 1 1 calc R U . . .
C8_1 C 0.8024(2) 0.35462(5) 0.12099(18) 0.0177(4) Uani 1 1 d . . . . .
C9_1 C 0.8177(2) 0.31964(6) 0.19555(18) 0.0187(4) Uani 1 1 d . . . . .
C10_1 C 0.6836(2) 0.30195(6) 0.14709(19) 0.0199(4) Uani 1 1 d . . . . .
H10_1 H 0.663758 0.278376 0.177302 0.024 Uiso 1 1 calc R U . . .
C11_1 C 0.9462(2) 0.29860(6) 0.2953(2) 0.0223(4) Uani 1 1 d . . . . .
C12_1 C 1.0623(2) 0.32337(6) 0.3911(2) 0.0269(5) Uani 1 1 d . . . . .
H12A_1 H 1.136658 0.307549 0.453142 0.040 Uiso 1 1 calc R U . . .
H12B_1 H 1.021547 0.339366 0.441499 0.040 Uiso 1 1 calc R U . . .
H12C_1 H 1.103261 0.339090 0.340038 0.040 Uiso 1 1 calc R U . . .
C13_1 C 1.0093(2) 0.27408(6) 0.2136(2) 0.0279(5) Uani 1 1 d . . . . .
H13A_1 H 1.089588 0.259706 0.274482 0.042 Uiso 1 1 calc R U . . .
H13B_1 H 1.041879 0.290120 0.156971 0.042 Uiso 1 1 calc R U . . .
H13C_1 H 0.936516 0.256797 0.157358 0.042 Uiso 1 1 calc R U . . .
C14_1 C 0.8988(2) 0.27255(6) 0.3842(2) 0.0285(5) Uani 1 1 d . . . . .
H14A_1 H 0.981763 0.259734 0.447953 0.043 Uiso 1 1 calc R U . . .
H14B_1 H 0.831903 0.253944 0.328363 0.043 Uiso 1 1 calc R U . . .
H14C_1 H 0.852532 0.287357 0.432954 0.043 Uiso 1 1 calc R U . . .
C15_1 C 0.9657(2) 0.40863(6) 0.2437(2) 0.0250(5) Uani 1 1 d . . . . .
H15A_1 H 1.031983 0.427474 0.235137 0.038 Uiso 1 1 calc R U . . .
H15B_1 H 1.014824 0.392359 0.320245 0.038 Uiso 1 1 calc R U . . .
H15C_1 H 0.886320 0.421186 0.257488 0.038 Uiso 1 1 calc R U . . .
C16_1 C 0.9091(2) 0.38496(6) 0.11592(19) 0.0205(4) Uani 1 1 d . . . . .
C17_1 C 1.0328(2) 0.36765(6) 0.0857(2) 0.0261(5) Uani 1 1 d . . . . .
H17A_1 H 1.092750 0.387698 0.073227 0.039 Uiso 1 1 calc R U . . .
H17B_1 H 0.995105 0.352553 0.004065 0.039 Uiso 1 1 calc R U . . .
H17C_1 H 1.089416 0.351681 0.160472 0.039 Uiso 1 1 calc R U . . .
C18_1 C 0.8349(2) 0.41261(6) 0.0023(2) 0.0259(5) Uani 1 1 d . . . . .
H18A_1 H 0.903675 0.431149 -0.003308 0.039 Uiso 1 1 calc R U . . .
H18B_1 H 0.758268 0.425413 0.020012 0.039 Uiso 1 1 calc R U . . .
H18C_1 H 0.795252 0.398940 -0.082396 0.039 Uiso 1 1 calc R U . . .
C19_1 C 0.4230(3) 0.30421(8) -0.1788(2) 0.0387(6) Uani 1 1 d . . . . .
H19A_1 H 0.325504 0.297513 -0.235494 0.058 Uiso 1 1 calc R U . . .
H19B_1 H 0.486128 0.283044 -0.174235 0.058 Uiso 1 1 calc R U . . .
H19C_1 H 0.453135 0.326045 -0.216681 0.058 Uiso 1 1 calc R U . . .
C20_1 C 0.4296(2) 0.31371(6) -0.0372(2) 0.0258(5) Uani 1 1 d . . . . .
C21_1 C 0.3814(2) 0.27962(6) 0.0209(2) 0.0320(5) Uani 1 1 d . . . . .
H21A_1 H 0.282933 0.273536 -0.034900 0.048 Uiso 1 1 calc R U . . .
H21B_1 H 0.387783 0.285303 0.111874 0.048 Uiso 1 1 calc R U . . .
H21C_1 H 0.442459 0.258179 0.022916 0.048 Uiso 1 1 calc R U . . .
C22_1 C 0.3298(2) 0.34661(7) -0.0446(2) 0.0327(5) Uani 1 1 d . . . . .
H22A_1 H 0.233058 0.340040 -0.103851 0.049 Uiso 1 1 calc R U . . .
H22B_1 H 0.361281 0.368770 -0.079709 0.049 Uiso 1 1 calc R U . . .
H22C_1 H 0.331163 0.352061 0.044925 0.049 Uiso 1 1 calc R U . . .
C24_1 C 0.5644(2) 0.30899(6) 0.4048(2) 0.0223(4) Uani 1 1 d . . . . .
H24A_1 H 0.601447 0.298849 0.496855 0.027 Uiso 1 1 calc R U . . .
H24B_1 H 0.582498 0.290136 0.345651 0.027 Uiso 1 1 calc R U . . .
C25_1 C 0.4046(2) 0.31497(6) 0.3609(2) 0.0268(5) Uani 1 1 d . . . . .
H25A_1 H 0.356665 0.290604 0.347077 0.040 Uiso 1 1 calc R U . . .
H25B_1 H 0.370007 0.329232 0.277204 0.040 Uiso 1 1 calc R U . . .
H25C_1 H 0.384438 0.328910 0.430120 0.040 Uiso 1 1 calc R U . . .
C26_1 C 0.8042(3) 0.32755(7) 0.7302(2) 0.0343(5) Uani 1 1 d . . . . .
H26A_1 H 0.785563 0.321334 0.810716 0.051 Uiso 1 1 calc R U . . .
H26B_1 H 0.899010 0.338577 0.755910 0.051 Uiso 1 1 calc R U . . .
H26C_1 H 0.798986 0.304714 0.678077 0.051 Uiso 1 1 calc R U . . .
C27_1 C 0.6933(2) 0.35567(6) 0.64584(19) 0.0246(5) Uani 1 1 d . . . . .
H27A_1 H 0.597793 0.345145 0.628377 0.029 Uiso 1 1 calc R U . . .
H27B_1 H 0.702208 0.378877 0.698696 0.029 Uiso 1 1 calc R U . . .
C28_1 C 1.0001(2) 0.41594(7) 0.7278(2) 0.0318(5) Uani 1 1 d . . . . .
H28A_1 H 1.100402 0.410060 0.776965 0.048 Uiso 1 1 calc R U . . .
H28B_1 H 0.943961 0.407456 0.779222 0.048 Uiso 1 1 calc R U . . .
H28C_1 H 0.988848 0.443083 0.713752 0.048 Uiso 1 1 calc R U . . .
C29_1 C 0.9488(2) 0.39599(6) 0.5923(2) 0.0240(5) Uani 1 1 d . . . . .
H29A_1 H 1.001379 0.406105 0.538615 0.029 Uiso 1 1 calc R U . . .
H29B_1 H 0.971716 0.368990 0.607103 0.029 Uiso 1 1 calc R U . . .
C30_1 C 0.8126(2) 0.50013(6) 0.5215(2) 0.0330(5) Uani 1 1 d . . . . .
H30A_1 H 0.864519 0.520990 0.501857 0.049 Uiso 1 1 calc R U . . .
H30B_1 H 0.855028 0.494040 0.616877 0.049 Uiso 1 1 calc R U . . .
H30C_1 H 0.713122 0.507325 0.498542 0.049 Uiso 1 1 calc R U . . .
C31_1 C 0.8204(2) 0.46591(6) 0.4395(2) 0.0263(5) Uani 1 1 d . . . . .
H31A_1 H 0.787538 0.473312 0.344260 0.032 Uiso 1 1 calc R U . . .
H31B_1 H 0.920833 0.458129 0.467359 0.032 Uiso 1 1 calc R U . . .
C32_1 C 0.5011(2) 0.43074(5) 0.48545(19) 0.0182(4) Uani 1 1 d . . . . .
C33_1 C 0.3860(2) 0.40677(6) 0.45687(19) 0.0201(4) Uani 1 1 d . . . . .
H33_1 H 0.347877 0.394867 0.372096 0.024 Uiso 1 1 calc R U . . .
C34_1 C 0.3260(2) 0.40004(6) 0.5518(2) 0.0238(4) Uani 1 1 d . . . . .
H34_1 H 0.248025 0.383301 0.531584 0.029 Uiso 1 1 calc R U . . .
C35_1 C 0.3786(2) 0.41744(6) 0.6748(2) 0.0251(5) Uani 1 1 d . . . . .
H35_1 H 0.337363 0.412566 0.739079 0.030 Uiso 1 1 calc R U . . .
C36_1 C 0.4918(2) 0.44205(6) 0.7042(2) 0.0250(5) Uani 1 1 d . . . . .
H36_1 H 0.527441 0.454452 0.788136 0.030 Uiso 1 1 calc R U . . .
C37_1 C 0.5529(2) 0.44849(6) 0.61002(19) 0.0220(4) Uani 1 1 d . . . . .
H37_1 H 0.630964 0.465199 0.630679 0.026 Uiso 1 1 calc R U . . .
C38_1 C 0.4066(2) 0.44498(5) 0.15725(19) 0.0193(4) Uani 1 1 d . . . . .
C39_1 C 0.4074(2) 0.44926(6) 0.0294(2) 0.0244(5) Uani 1 1 d . . . . .
H39_1 H 0.476695 0.436632 0.005210 0.029 Uiso 1 1 calc R U . . .
C40_1 C 0.3071(2) 0.47197(6) -0.0632(2) 0.0295(5) Uani 1 1 d . . . . .
H40_1 H 0.309976 0.475047 -0.149599 0.035 Uiso 1 1 calc R U . . .
C41_1 C 0.2039(2) 0.49005(6) -0.0322(2) 0.0273(5) Uani 1 1 d . . . . .
H41_1 H 0.134694 0.505059 -0.096962 0.033 Uiso 1 1 calc R U . . .
C42_1 C 0.2023(2) 0.48605(6) 0.0951(2) 0.0258(5) Uani 1 1 d . . . . .
H42_1 H 0.132151 0.498707 0.117992 0.031 Uiso 1 1 calc R U . . .
C43_1 C 0.3019(2) 0.46379(6) 0.1893(2) 0.0225(4) Uani 1 1 d . . . . .
H43_1 H 0.299279 0.461232 0.276041 0.027 Uiso 1 1 calc R U . . .
N44_1 N 0.50462(16) 0.42132(5) 0.25385(15) 0.0176(3) Uani 1 1 d . . . . .
O45_1 O 0.60910(14) 0.40897(4) 0.20174(13) 0.0201(3) Uani 1 1 d . . . . .
Al46_1 Al 0.65766(6) 0.36169(2) 0.23240(6) 0.01779(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.352(3) . ?
C1_1 C24_1 1.525(3) . ?
C1_1 Al46_1 1.967(2) . ?
C2_1 C3_1 1.500(3) . ?
C2_1 C27_1 1.528(3) . ?
C3_1 C4_1 1.342(3) . ?
C3_1 C29_1 1.531(3) . ?
C4_1 C31_1 1.514(3) . ?
C4_1 C5_1 1.529(3) . ?
C5_1 N44_1 1.510(2) . ?
C5_1 C32_1 1.524(3) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C7_1 1.413(3) . ?
C6_1 C10_1 1.414(3) . ?
C6_1 C20_1 1.526(3) . ?
C6_1 Al46_1 2.287(2) . ?
C7_1 C8_1 1.433(3) . ?
C7_1 Al46_1 2.191(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.461(3) . ?
C8_1 C16_1 1.546(3) . ?
C8_1 Al46_1 2.232(2) . ?
C9_1 C10_1 1.413(3) . ?
C9_1 C11_1 1.542(3) . ?
C9_1 Al46_1 2.351(2) . ?
C10_1 Al46_1 2.374(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.527(3) . ?
C11_1 C14_1 1.535(3) . ?
C11_1 C13_1 1.540(3) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C16_1 1.534(3) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 C18_1 1.535(3) . ?
C16_1 C17_1 1.540(3) . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 C20_1 1.541(3) . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 C21_1 1.529(3) . ?
C20_1 C22_1 1.533(3) . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C24_1 C25_1 1.527(3) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 C27_1 1.530(3) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 C29_1 1.532(3) . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 C31_1 1.527(3) . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
C32_1 C33_1 1.387(3) . ?
C32_1 C37_1 1.399(3) . ?
C33_1 C34_1 1.393(3) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.379(3) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.386(3) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.392(3) . ?
C36_1 H36_1 0.9500 . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.390(3) . ?
C38_1 C43_1 1.405(3) . ?
C38_1 N44_1 1.420(2) . ?
C39_1 C40_1 1.391(3) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.373(3) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.386(3) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.386(3) . ?
C42_1 H42_1 0.9500 . ?
C43_1 H43_1 0.9500 . ?
N44_1 O45_1 1.4417(19) . ?
O45_1 Al46_1 1.7541(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C24_1 120.65(18) . . ?
C2_1 C1_1 Al46_1 119.32(15) . . ?
C24_1 C1_1 Al46_1 120.00(14) . . ?
C1_1 C2_1 C3_1 121.32(17) . . ?
C1_1 C2_1 C27_1 122.54(18) . . ?
C3_1 C2_1 C27_1 116.05(16) . . ?
C4_1 C3_1 C2_1 123.88(17) . . ?
C4_1 C3_1 C29_1 121.53(18) . . ?
C2_1 C3_1 C29_1 114.55(17) . . ?
C3_1 C4_1 C31_1 124.49(18) . . ?
C3_1 C4_1 C5_1 123.08(18) . . ?
C31_1 C4_1 C5_1 112.42(17) . . ?
N44_1 C5_1 C32_1 113.23(15) . . ?
N44_1 C5_1 C4_1 113.24(15) . . ?
C32_1 C5_1 C4_1 111.46(15) . . ?
N44_1 C5_1 H5_1 106.1 . . ?
C32_1 C5_1 H5_1 106.1 . . ?
C4_1 C5_1 H5_1 106.1 . . ?
C7_1 C6_1 C10_1 105.79(17) . . ?
C7_1 C6_1 C20_1 126.20(18) . . ?
C10_1 C6_1 C20_1 127.56(19) . . ?
C7_1 C6_1 Al46_1 67.94(11) . . ?
C10_1 C6_1 Al46_1 75.75(11) . . ?
C20_1 C6_1 Al46_1 126.76(13) . . ?
C6_1 C7_1 C8_1 110.74(17) . . ?
C6_1 C7_1 Al46_1 75.34(11) . . ?
C8_1 C7_1 Al46_1 72.68(11) . . ?
C6_1 C7_1 H7_1 124.6 . . ?
C8_1 C7_1 H7_1 124.6 . . ?
Al46_1 C7_1 H7_1 119.0 . . ?
C7_1 C8_1 C9_1 105.69(16) . . ?
C7_1 C8_1 C16_1 120.79(17) . . ?
C9_1 C8_1 C16_1 133.23(17) . . ?
C7_1 C8_1 Al46_1 69.53(11) . . ?
C9_1 C8_1 Al46_1 75.91(11) . . ?
C16_1 C8_1 Al46_1 123.37(13) . . ?
C10_1 C9_1 C8_1 106.71(16) . . ?
C10_1 C9_1 C11_1 119.32(18) . . ?
C8_1 C9_1 C11_1 133.50(18) . . ?
C10_1 C9_1 Al46_1 73.49(11) . . ?
C8_1 C9_1 Al46_1 67.03(10) . . ?
C11_1 C9_1 Al46_1 130.63(13) . . ?
C9_1 C10_1 C6_1 111.01(18) . . ?
C9_1 C10_1 Al46_1 71.72(11) . . ?
C6_1 C10_1 Al46_1 68.98(11) . . ?
C9_1 C10_1 H10_1 124.5 . . ?
C6_1 C10_1 H10_1 124.5 . . ?
Al46_1 C10_1 H10_1 126.4 . . ?
C12_1 C11_1 C14_1 105.69(17) . . ?
C12_1 C11_1 C13_1 109.59(17) . . ?
C14_1 C11_1 C13_1 107.88(17) . . ?
C12_1 C11_1 C9_1 115.47(17) . . ?
C14_1 C11_1 C9_1 110.45(17) . . ?
C13_1 C11_1 C9_1 107.55(16) . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C11_1 C14_1 H14A_1 109.5 . . ?
C11_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C11_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C16_1 C15_1 H15A_1 109.5 . . ?
C16_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C16_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C15_1 C16_1 C18_1 105.77(17) . . ?
C15_1 C16_1 C17_1 110.41(16) . . ?
C18_1 C16_1 C17_1 106.59(17) . . ?
C15_1 C16_1 C8_1 112.75(16) . . ?
C18_1 C16_1 C8_1 109.63(16) . . ?
C17_1 C16_1 C8_1 111.36(17) . . ?
C16_1 C17_1 H17A_1 109.5 . . ?
C16_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C16_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C16_1 C18_1 H18A_1 109.5 . . ?
C16_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C16_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C20_1 C19_1 H19A_1 109.5 . . ?
C20_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C20_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C6_1 C20_1 C21_1 110.82(17) . . ?
C6_1 C20_1 C22_1 110.68(17) . . ?
C21_1 C20_1 C22_1 108.91(18) . . ?
C6_1 C20_1 C19_1 107.81(17) . . ?
C21_1 C20_1 C19_1 109.18(18) . . ?
C22_1 C20_1 C19_1 109.41(19) . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C20_1 C22_1 H22A_1 109.5 . . ?
C20_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C20_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C1_1 C24_1 C25_1 112.93(17) . . ?
C1_1 C24_1 H24A_1 109.0 . . ?
C25_1 C24_1 H24A_1 109.0 . . ?
C1_1 C24_1 H24B_1 109.0 . . ?
C25_1 C24_1 H24B_1 109.0 . . ?
H24A_1 C24_1 H24B_1 107.8 . . ?
C24_1 C25_1 H25A_1 109.5 . . ?
C24_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C24_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C27_1 C26_1 H26A_1 109.5 . . ?
C27_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C27_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C2_1 C27_1 C26_1 115.31(17) . . ?
C2_1 C27_1 H27A_1 108.4 . . ?
C26_1 C27_1 H27A_1 108.4 . . ?
C2_1 C27_1 H27B_1 108.4 . . ?
C26_1 C27_1 H27B_1 108.4 . . ?
H27A_1 C27_1 H27B_1 107.5 . . ?
C29_1 C28_1 H28A_1 109.5 . . ?
C29_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C29_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C3_1 C29_1 C28_1 113.89(17) . . ?
C3_1 C29_1 H29A_1 108.8 . . ?
C28_1 C29_1 H29A_1 108.8 . . ?
C3_1 C29_1 H29B_1 108.8 . . ?
C28_1 C29_1 H29B_1 108.8 . . ?
H29A_1 C29_1 H29B_1 107.7 . . ?
C31_1 C30_1 H30A_1 109.5 . . ?
C31_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C31_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C4_1 C31_1 C30_1 114.94(18) . . ?
C4_1 C31_1 H31A_1 108.5 . . ?
C30_1 C31_1 H31A_1 108.5 . . ?
C4_1 C31_1 H31B_1 108.5 . . ?
C30_1 C31_1 H31B_1 108.5 . . ?
H31A_1 C31_1 H31B_1 107.5 . . ?
C33_1 C32_1 C37_1 118.49(18) . . ?
C33_1 C32_1 C5_1 124.25(17) . . ?
C37_1 C32_1 C5_1 117.24(17) . . ?
C32_1 C33_1 C34_1 120.37(18) . . ?
C32_1 C33_1 H33_1 119.8 . . ?
C34_1 C33_1 H33_1 119.8 . . ?
C35_1 C34_1 C33_1 120.69(19) . . ?
C35_1 C34_1 H34_1 119.7 . . ?
C33_1 C34_1 H34_1 119.7 . . ?
C34_1 C35_1 C36_1 119.78(19) . . ?
C34_1 C35_1 H35_1 120.1 . . ?
C36_1 C35_1 H35_1 120.1 . . ?
C35_1 C36_1 C37_1 119.61(19) . . ?
C35_1 C36_1 H36_1 120.2 . . ?
C37_1 C36_1 H36_1 120.2 . . ?
C36_1 C37_1 C32_1 121.04(19) . . ?
C36_1 C37_1 H37_1 119.5 . . ?
C32_1 C37_1 H37_1 119.5 . . ?
C39_1 C38_1 C43_1 118.42(18) . . ?
C39_1 C38_1 N44_1 122.10(18) . . ?
C43_1 C38_1 N44_1 119.44(18) . . ?
C38_1 C39_1 C40_1 120.17(19) . . ?
C38_1 C39_1 H39_1 119.9 . . ?
C40_1 C39_1 H39_1 119.9 . . ?
C41_1 C40_1 C39_1 121.4(2) . . ?
C41_1 C40_1 H40_1 119.3 . . ?
C39_1 C40_1 H40_1 119.3 . . ?
C40_1 C41_1 C42_1 118.91(19) . . ?
C40_1 C41_1 H41_1 120.5 . . ?
C42_1 C41_1 H41_1 120.5 . . ?
C41_1 C42_1 C43_1 120.7(2) . . ?
C41_1 C42_1 H42_1 119.6 . . ?
C43_1 C42_1 H42_1 119.6 . . ?
C42_1 C43_1 C38_1 120.40(19) . . ?
C42_1 C43_1 H43_1 119.8 . . ?
C38_1 C43_1 H43_1 119.8 . . ?
C38_1 N44_1 O45_1 108.19(14) . . ?
C38_1 N44_1 C5_1 113.36(15) . . ?
O45_1 N44_1 C5_1 111.04(13) . . ?
N44_1 O45_1 Al46_1 114.60(11) . . ?
O45_1 Al46_1 C1_1 110.86(8) . . ?
O45_1 Al46_1 C7_1 90.59(7) . . ?
C1_1 Al46_1 C7_1 156.35(8) . . ?
O45_1 Al46_1 C8_1 101.68(7) . . ?
C1_1 Al46_1 C8_1 138.48(8) . . ?
C7_1 Al46_1 C8_1 37.79(7) . . ?
O45_1 Al46_1 C6_1 114.97(7) . . ?
C1_1 Al46_1 C6_1 120.78(8) . . ?
C7_1 Al46_1 C6_1 36.73(7) . . ?
C8_1 Al46_1 C6_1 62.42(7) . . ?
O45_1 Al46_1 C9_1 138.17(7) . . ?
C1_1 Al46_1 C9_1 104.56(8) . . ?
C7_1 Al46_1 C9_1 60.92(7) . . ?
C8_1 Al46_1 C9_1 37.06(7) . . ?
C6_1 Al46_1 C9_1 60.31(7) . . ?
O45_1 Al46_1 C10_1 148.65(7) . . ?
C1_1 Al46_1 C10_1 98.08(8) . . ?
C7_1 Al46_1 C10_1 59.05(7) . . ?
C8_1 Al46_1 C10_1 60.00(7) . . ?
C6_1 Al46_1 C10_1 35.27(7) . . ?
C9_1 Al46_1 C10_1 34.80(7) . . ?

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_1 C1_1 C2_1 C3_1 176.35(17) . . . . ?
Al46_1 C1_1 C2_1 C3_1 -5.6(2) . . . . ?
C24_1 C1_1 C2_1 C27_1 -0.2(3) . . . . ?
Al46_1 C1_1 C2_1 C27_1 177.86(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 72.9(3) . . . . ?
C27_1 C2_1 C3_1 C4_1 -110.4(2) . . . . ?
C1_1 C2_1 C3_1 C29_1 -109.1(2) . . . . ?
C27_1 C2_1 C3_1 C29_1 67.7(2) . . . . ?
C2_1 C3_1 C4_1 C31_1 -173.76(18) . . . . ?
C29_1 C3_1 C4_1 C31_1 8.3(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 7.2(3) . . . . ?
C29_1 C3_1 C4_1 C5_1 -170.76(17) . . . . ?
C3_1 C4_1 C5_1 N44_1 -78.1(2) . . . . ?
C31_1 C4_1 C5_1 N44_1 102.74(19) . . . . ?
C3_1 C4_1 C5_1 C32_1 51.0(2) . . . . ?
C31_1 C4_1 C5_1 C32_1 -128.20(18) . . . . ?
C10_1 C6_1 C7_1 C8_1 -2.4(2) . . . . ?
C20_1 C6_1 C7_1 C8_1 -175.12(18) . . . . ?
Al46_1 C6_1 C7_1 C8_1 64.64(14) . . . . ?
C10_1 C6_1 C7_1 Al46_1 -67.01(13) . . . . ?
C20_1 C6_1 C7_1 Al46_1 120.24(19) . . . . ?
C6_1 C7_1 C8_1 C9_1 1.7(2) . . . . ?
Al46_1 C7_1 C8_1 C9_1 67.99(13) . . . . ?
C6_1 C7_1 C8_1 C16_1 176.23(16) . . . . ?
Al46_1 C7_1 C8_1 C16_1 -117.45(17) . . . . ?
C6_1 C7_1 C8_1 Al46_1 -66.32(14) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.3(2) . . . . ?
C16_1 C8_1 C9_1 C10_1 -173.88(19) . . . . ?
Al46_1 C8_1 C9_1 C10_1 63.28(13) . . . . ?
C7_1 C8_1 C9_1 C11_1 171.48(19) . . . . ?
C16_1 C8_1 C9_1 C11_1 -2.1(4) . . . . ?
Al46_1 C8_1 C9_1 C11_1 -124.9(2) . . . . ?
C7_1 C8_1 C9_1 Al46_1 -63.58(13) . . . . ?
C16_1 C8_1 C9_1 Al46_1 122.8(2) . . . . ?
C8_1 C9_1 C10_1 C6_1 -1.2(2) . . . . ?
C11_1 C9_1 C10_1 C6_1 -174.34(16) . . . . ?
Al46_1 C9_1 C10_1 C6_1 57.89(14) . . . . ?
C8_1 C9_1 C10_1 Al46_1 -59.06(13) . . . . ?
C11_1 C9_1 C10_1 Al46_1 127.77(17) . . . . ?
C7_1 C6_1 C10_1 C9_1 2.2(2) . . . . ?
C20_1 C6_1 C10_1 C9_1 174.80(18) . . . . ?
Al46_1 C6_1 C10_1 C9_1 -59.50(14) . . . . ?
C7_1 C6_1 C10_1 Al46_1 61.67(13) . . . . ?
C20_1 C6_1 C10_1 Al46_1 -125.7(2) . . . . ?
C10_1 C9_1 C11_1 C12_1 -151.74(18) . . . . ?
C8_1 C9_1 C11_1 C12_1 37.3(3) . . . . ?
Al46_1 C9_1 C11_1 C12_1 -58.7(2) . . . . ?
C10_1 C9_1 C11_1 C14_1 -31.9(2) . . . . ?
C8_1 C9_1 C11_1 C14_1 157.1(2) . . . . ?
Al46_1 C9_1 C11_1 C14_1 61.1(2) . . . . ?
C10_1 C9_1 C11_1 C13_1 85.6(2) . . . . ?
C8_1 C9_1 C11_1 C13_1 -85.4(3) . . . . ?
Al46_1 C9_1 C11_1 C13_1 178.56(14) . . . . ?
C7_1 C8_1 C16_1 C15_1 116.0(2) . . . . ?
C9_1 C8_1 C16_1 C15_1 -71.2(3) . . . . ?
Al46_1 C8_1 C16_1 C15_1 31.5(2) . . . . ?
C7_1 C8_1 C16_1 C18_1 -1.5(2) . . . . ?
C9_1 C8_1 C16_1 C18_1 171.26(19) . . . . ?
Al46_1 C8_1 C16_1 C18_1 -86.09(18) . . . . ?
C7_1 C8_1 C16_1 C17_1 -119.25(19) . . . . ?
C9_1 C8_1 C16_1 C17_1 53.6(3) . . . . ?
Al46_1 C8_1 C16_1 C17_1 156.21(13) . . . . ?
C7_1 C6_1 C20_1 C21_1 -174.33(19) . . . . ?
C10_1 C6_1 C20_1 C21_1 14.5(3) . . . . ?
Al46_1 C6_1 C20_1 C21_1 -86.3(2) . . . . ?
C7_1 C6_1 C20_1 C22_1 -53.4(3) . . . . ?
C10_1 C6_1 C20_1 C22_1 135.4(2) . . . . ?
Al46_1 C6_1 C20_1 C22_1 34.6(2) . . . . ?
C7_1 C6_1 C20_1 C19_1 66.2(3) . . . . ?
C10_1 C6_1 C20_1 C19_1 -105.0(2) . . . . ?
Al46_1 C6_1 C20_1 C19_1 154.27(16) . . . . ?
C2_1 C1_1 C24_1 C25_1 94.8(2) . . . . ?
Al46_1 C1_1 C24_1 C25_1 -83.23(19) . . . . ?
C1_1 C2_1 C27_1 C26_1 83.6(2) . . . . ?
C3_1 C2_1 C27_1 C26_1 -93.1(2) . . . . ?
C4_1 C3_1 C29_1 C28_1 74.1(3) . . . . ?
C2_1 C3_1 C29_1 C28_1 -104.0(2) . . . . ?
C3_1 C4_1 C31_1 C30_1 -111.1(2) . . . . ?
C5_1 C4_1 C31_1 C30_1 68.1(2) . . . . ?
N44_1 C5_1 C32_1 C33_1 2.8(3) . . . . ?
C4_1 C5_1 C32_1 C33_1 -126.3(2) . . . . ?
N44_1 C5_1 C32_1 C37_1 -176.08(16) . . . . ?
C4_1 C5_1 C32_1 C37_1 54.9(2) . . . . ?
C37_1 C32_1 C33_1 C34_1 -1.4(3) . . . . ?
C5_1 C32_1 C33_1 C34_1 179.77(18) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.9(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.4(3) . . . . ?
C34_1 C35_1 C36_1 C37_1 -1.1(3) . . . . ?
C35_1 C36_1 C37_1 C32_1 0.5(3) . . . . ?
C33_1 C32_1 C37_1 C36_1 0.7(3) . . . . ?
C5_1 C32_1 C37_1 C36_1 179.61(18) . . . . ?
C43_1 C38_1 C39_1 C40_1 0.6(3) . . . . ?
N44_1 C38_1 C39_1 C40_1 178.32(19) . . . . ?
C38_1 C39_1 C40_1 C41_1 -1.2(3) . . . . ?
C39_1 C40_1 C41_1 C42_1 1.4(3) . . . . ?
C40_1 C41_1 C42_1 C43_1 -0.9(3) . . . . ?
C41_1 C42_1 C43_1 C38_1 0.2(3) . . . . ?
C39_1 C38_1 C43_1 C42_1 -0.1(3) . . . . ?
N44_1 C38_1 C43_1 C42_1 -177.89(18) . . . . ?
C39_1 C38_1 N44_1 O45_1 8.6(2) . . . . ?
C43_1 C38_1 N44_1 O45_1 -173.68(16) . . . . ?
C39_1 C38_1 N44_1 C5_1 132.21(19) . . . . ?
C43_1 C38_1 N44_1 C5_1 -50.1(2) . . . . ?
C32_1 C5_1 N44_1 C38_1 95.73(19) . . . . ?
C4_1 C5_1 N44_1 C38_1 -136.13(17) . . . . ?
C32_1 C5_1 N44_1 O45_1 -142.23(15) . . . . ?
C4_1 C5_1 N44_1 O45_1 -14.1(2) . . . . ?
C38_1 N44_1 O45_1 Al46_1 -138.92(12) . . . . ?
C5_1 N44_1 O45_1 Al46_1 96.07(15) . . . . ?
N44_1 O45_1 Al46_1 C1_1 -30.90(13) . . . . ?
N44_1 O45_1 Al46_1 C7_1 138.94(11) . . . . ?
N44_1 O45_1 Al46_1 C8_1 175.34(11) . . . . ?
N44_1 O45_1 Al46_1 C6_1 110.51(12) . . . . ?
N44_1 O45_1 Al46_1 C9_1 -176.89(11) . . . . ?
N44_1 O45_1 Al46_1 C10_1 125.30(14) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.047



