# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2088750'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 Al O S'
_chemical_formula_sum            'C20 H21 Al O S'
_chemical_formula_weight         336.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.1151(11)
_cell_length_b                   15.212(3)
_cell_length_c                   16.066(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1739.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    4961
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.21


_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    1.285
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.659
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4385
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.2940
-1.00 0.00 -1.00 0.1070
-1.00 1.00 1.00 0.1070
1.00 -1.00 -1.00 0.2610
0.00 -1.00 -1.00 0.0130
-1.00 -1.00 0.00 0.0940
-1.00 -1.00 -1.00 0.0870
-1.00 -1.00 1.00 0.0930
-1.00 0.00 0.00 0.1120
0.00 1.00 0.00 0.0580
0.00 -1.00 0.00 0.0320
0.00 0.00 1.00 0.0390
0.00 0.00 -1.00 0.0760

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(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            24794
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.678
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3531
_reflns_number_gt                2791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+(0.0443P)²+0.8760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3531
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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 0.7155(6) 0.3919(2) 0.3435(2) 0.0147(8) Uani 1 1 d . . . . .
S1_1 S 0.78961(16) 0.64908(7) 0.48032(7) 0.0250(3) Uani 1 1 d . . . . .
Al1_1 Al 0.58851(16) 0.47829(7) 0.41605(7) 0.0153(3) Uani 1 1 d . . . . .
O1_1 O 0.3276(4) 0.46134(18) 0.39740(15) 0.0205(6) Uani 1 1 d . . . . .
C2_1 C 0.8064(6) 0.3303(2) 0.3963(2) 0.0153(8) Uani 1 1 d . . . . .
C3_1 C 0.8005(5) 0.3478(2) 0.4885(2) 0.0144(8) Uani 1 1 d . . . . .
C4_1 C 0.6922(5) 0.4204(2) 0.5151(2) 0.0154(8) Uani 1 1 d . . . . .
C5_1 C 0.6943(5) 0.4403(2) 0.6006(2) 0.0166(8) Uani 1 1 d . . . . .
H5_1 H 0.624265 0.489381 0.619971 0.020 Uiso 1 1 calc R U . . .
C6_1 C 0.7955(6) 0.3905(3) 0.6574(2) 0.0192(9) Uani 1 1 d . . . . .
H6_1 H 0.794312 0.405715 0.714785 0.023 Uiso 1 1 calc R U . . .
C7_1 C 0.8978(6) 0.3189(3) 0.6304(2) 0.0199(9) Uani 1 1 d . . . . .
H7_1 H 0.966054 0.284326 0.669303 0.024 Uiso 1 1 calc R U . . .
C8_1 C 0.9011(6) 0.2971(3) 0.5462(2) 0.0191(9) Uani 1 1 d . . . . .
H8_1 H 0.971635 0.247792 0.527781 0.023 Uiso 1 1 calc R U . . .
C9_1 C 0.9027(6) 0.2586(3) 0.3625(2) 0.0191(9) Uani 1 1 d . . . . .
H9_1 H 0.961455 0.217020 0.398165 0.023 Uiso 1 1 calc R U . . .
C10_1 C 0.9122(6) 0.2481(3) 0.2763(2) 0.0213(9) Uani 1 1 d . . . . .
H10_1 H 0.977336 0.199134 0.253566 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.8283(6) 0.3080(3) 0.2240(2) 0.0196(9) Uani 1 1 d . . . . .
H11_1 H 0.837434 0.301243 0.165372 0.023 Uiso 1 1 calc R U . . .
C12_1 C 0.7300(6) 0.3784(2) 0.2578(2) 0.0186(9) Uani 1 1 d . . . . .
H12_1 H 0.670526 0.418758 0.221252 0.022 Uiso 1 1 calc R U . . .
C13_1 C 0.6256(6) 0.6076(3) 0.4125(2) 0.0212(9) Uani 1 1 d . . . . .
C14_1 C 0.5511(6) 0.6741(3) 0.3657(2) 0.0189(9) Uani 1 1 d . . . . .
H14_1 H 0.454304 0.665686 0.325690 0.023 Uiso 1 1 calc R U . . .
C15_1 C 0.6348(6) 0.7579(3) 0.3833(3) 0.0254(10) Uani 1 1 d . . . . .
H15_1 H 0.601288 0.810504 0.355210 0.030 Uiso 1 1 calc R U . . .
C16_1 C 0.7653(6) 0.7544(3) 0.4436(3) 0.0268(10) Uani 1 1 d . . . . .
H16_1 H 0.834718 0.803518 0.463171 0.032 Uiso 1 1 calc R U . . .
C17_1 C 0.2555(6) 0.4216(3) 0.3205(2) 0.0232(10) Uani 1 1 d . . . . .
H17A_1 H 0.135182 0.391396 0.332355 0.028 Uiso 1 1 calc R U . . .
H17B_1 H 0.346053 0.377123 0.300182 0.028 Uiso 1 1 calc R U . . .
C18_1 C 0.2249(7) 0.4897(3) 0.2541(3) 0.0363(12) Uani 1 1 d . . . . .
H18A_1 H 0.186069 0.460723 0.202369 0.054 Uiso 1 1 calc R U . . .
H18B_1 H 0.342007 0.522029 0.244595 0.054 Uiso 1 1 calc R U . . .
H18C_1 H 0.126534 0.530632 0.271975 0.054 Uiso 1 1 calc R U . . .
C19_1 C 0.1832(6) 0.5127(3) 0.4418(2) 0.0248(9) Uani 1 1 d . . . . .
H19A_1 H 0.056435 0.491172 0.426584 0.030 Uiso 1 1 calc R U . . .
H19B_1 H 0.192240 0.575420 0.425847 0.030 Uiso 1 1 calc R U . . .
C20_1 C 0.2138(6) 0.5028(3) 0.5342(2) 0.0257(10) Uani 1 1 d . . . . .
H20A_1 H 0.208963 0.440408 0.549196 0.039 Uiso 1 1 calc R U . . .
H20B_1 H 0.115258 0.534702 0.564302 0.039 Uiso 1 1 calc R U . . .
H20C_1 H 0.336948 0.526915 0.549182 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C12_1 1.396(5) . ?
C1_1 C2_1 1.420(5) . ?
C1_1 Al1_1 1.975(4) . ?
S1_1 C13_1 1.717(4) . ?
S1_1 C16_1 1.716(4) . ?
Al1_1 O1_1 1.898(3) . ?
Al1_1 C4_1 1.963(4) . ?
Al1_1 C13_1 1.985(4) . ?
O1_1 C17_1 1.468(4) . ?
O1_1 C19_1 1.474(5) . ?
C2_1 C9_1 1.398(5) . ?
C2_1 C3_1 1.506(5) . ?
C3_1 C8_1 1.403(5) . ?
C3_1 C4_1 1.413(5) . ?
C4_1 C5_1 1.406(5) . ?
C5_1 C6_1 1.388(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.381(6) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.393(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.395(5) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.376(6) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.389(5) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.368(5) . ?
C14_1 C15_1 1.436(6) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.342(6) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.502(6) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 C20_1 1.509(5) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12_1 C1_1 C2_1 117.2(3) . . ?
C12_1 C1_1 Al1_1 135.6(3) . . ?
C2_1 C1_1 Al1_1 107.2(3) . . ?
C13_1 S1_1 C16_1 93.2(2) . . ?
O1_1 Al1_1 C4_1 115.77(15) . . ?
O1_1 Al1_1 C1_1 105.31(15) . . ?
C4_1 Al1_1 C1_1 90.47(16) . . ?
O1_1 Al1_1 C13_1 105.06(15) . . ?
C4_1 Al1_1 C13_1 114.68(17) . . ?
C1_1 Al1_1 C13_1 125.55(17) . . ?
C17_1 O1_1 C19_1 112.4(3) . . ?
C17_1 O1_1 Al1_1 122.0(2) . . ?
C19_1 O1_1 Al1_1 122.2(2) . . ?
C9_1 C2_1 C1_1 120.5(3) . . ?
C9_1 C2_1 C3_1 122.3(3) . . ?
C1_1 C2_1 C3_1 117.2(3) . . ?
C8_1 C3_1 C4_1 120.5(3) . . ?
C8_1 C3_1 C2_1 122.6(3) . . ?
C4_1 C3_1 C2_1 116.9(3) . . ?
C5_1 C4_1 C3_1 117.3(3) . . ?
C5_1 C4_1 Al1_1 134.3(3) . . ?
C3_1 C4_1 Al1_1 108.0(3) . . ?
C6_1 C5_1 C4_1 122.0(4) . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C7_1 C6_1 C5_1 119.8(3) . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C6_1 C7_1 C8_1 120.1(4) . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C7_1 C8_1 C3_1 120.2(4) . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C3_1 C8_1 H8_1 119.9 . . ?
C10_1 C9_1 C2_1 119.9(4) . . ?
C10_1 C9_1 H9_1 120.1 . . ?
C2_1 C9_1 H9_1 120.1 . . ?
C11_1 C10_1 C9_1 120.6(4) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C10_1 C11_1 C12_1 119.3(4) . . ?
C10_1 C11_1 H11_1 120.3 . . ?
C12_1 C11_1 H11_1 120.3 . . ?
C11_1 C12_1 C1_1 122.5(4) . . ?
C11_1 C12_1 H12_1 118.8 . . ?
C1_1 C12_1 H12_1 118.8 . . ?
C14_1 C13_1 S1_1 109.9(3) . . ?
C14_1 C13_1 Al1_1 134.2(3) . . ?
S1_1 C13_1 Al1_1 115.9(2) . . ?
C13_1 C14_1 C15_1 112.8(4) . . ?
C13_1 C14_1 H14_1 123.6 . . ?
C15_1 C14_1 H14_1 123.6 . . ?
C16_1 C15_1 C14_1 113.2(4) . . ?
C16_1 C15_1 H15_1 123.4 . . ?
C14_1 C15_1 H15_1 123.4 . . ?
C15_1 C16_1 S1_1 110.8(3) . . ?
C15_1 C16_1 H16_1 124.6 . . ?
S1_1 C16_1 H16_1 124.6 . . ?
O1_1 C17_1 C18_1 111.4(3) . . ?
O1_1 C17_1 H17A_1 109.4 . . ?
C18_1 C17_1 H17A_1 109.4 . . ?
O1_1 C17_1 H17B_1 109.4 . . ?
C18_1 C17_1 H17B_1 109.4 . . ?
H17A_1 C17_1 H17B_1 108.0 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C17_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
O1_1 C19_1 C20_1 108.8(3) . . ?
O1_1 C19_1 H19A_1 109.9 . . ?
C20_1 C19_1 H19A_1 109.9 . . ?
O1_1 C19_1 H19B_1 109.9 . . ?
C20_1 C19_1 H19B_1 109.9 . . ?
H19A_1 C19_1 H19B_1 108.3 . . ?
C19_1 C20_1 H20A_1 109.5 . . ?
C19_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C19_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4_1 Al1_1 O1_1 C17_1 -121.5(3) . . . . ?
C1_1 Al1_1 O1_1 C17_1 -23.3(3) . . . . ?
C13_1 Al1_1 O1_1 C17_1 110.9(3) . . . . ?
C4_1 Al1_1 O1_1 C19_1 80.6(3) . . . . ?
C1_1 Al1_1 O1_1 C19_1 178.8(3) . . . . ?
C13_1 Al1_1 O1_1 C19_1 -47.0(3) . . . . ?
C12_1 C1_1 C2_1 C9_1 -1.2(6) . . . . ?
Al1_1 C1_1 C2_1 C9_1 177.4(3) . . . . ?
C12_1 C1_1 C2_1 C3_1 176.5(3) . . . . ?
Al1_1 C1_1 C2_1 C3_1 -4.9(4) . . . . ?
C9_1 C2_1 C3_1 C8_1 4.4(6) . . . . ?
C1_1 C2_1 C3_1 C8_1 -173.2(4) . . . . ?
C9_1 C2_1 C3_1 C4_1 -177.5(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 4.9(5) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.6(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -176.5(3) . . . . ?
C8_1 C3_1 C4_1 Al1_1 176.2(3) . . . . ?
C2_1 C3_1 C4_1 Al1_1 -1.9(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.0(5) . . . . ?
Al1_1 C4_1 C5_1 C6_1 -173.8(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.1(6) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.7(6) . . . . ?
C6_1 C7_1 C8_1 C3_1 0.0(6) . . . . ?
C4_1 C3_1 C8_1 C7_1 -1.1(6) . . . . ?
C2_1 C3_1 C8_1 C7_1 176.9(4) . . . . ?
C1_1 C2_1 C9_1 C10_1 1.0(6) . . . . ?
C3_1 C2_1 C9_1 C10_1 -176.5(4) . . . . ?
C2_1 C9_1 C10_1 C11_1 0.2(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.3(6) . . . . ?
C10_1 C11_1 C12_1 C1_1 1.2(6) . . . . ?
C2_1 C1_1 C12_1 C11_1 0.1(6) . . . . ?
Al1_1 C1_1 C12_1 C11_1 -178.0(3) . . . . ?
C16_1 S1_1 C13_1 C14_1 -2.1(3) . . . . ?
C16_1 S1_1 C13_1 Al1_1 176.6(2) . . . . ?
S1_1 C13_1 C14_1 C15_1 2.5(5) . . . . ?
Al1_1 C13_1 C14_1 C15_1 -175.9(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.6(5) . . . . ?
C14_1 C15_1 C16_1 S1_1 0.0(5) . . . . ?
C13_1 S1_1 C16_1 C15_1 1.2(4) . . . . ?
C19_1 O1_1 C17_1 C18_1 72.3(4) . . . . ?
Al1_1 O1_1 C17_1 C18_1 -87.6(4) . . . . ?
C17_1 O1_1 C19_1 C20_1 144.8(3) . . . . ?
Al1_1 O1_1 C19_1 C20_1 -55.4(4) . . . . ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.060


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

data_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2088751'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H75 Al2 O2 Si2'
_chemical_formula_sum            'C70 H75 Al2 O2 Si2'
_chemical_formula_weight         1058.44

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.039(2)
_cell_length_b                   13.899(2)
_cell_length_c                   22.275(6)
_cell_angle_alpha                104.494(13)
_cell_angle_beta                 94.867(17)
_cell_angle_gamma                98.565(13)
_cell_volume                     2951.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8334
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.75


_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    1.191
_exptl_crystal_F_000             1130
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.248
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_T_max  0.7454
_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
1.00 1.00 -1.00 0.1740
-1.00 -1.00 1.00 0.1850
0.00 -1.00 0.00 0.1450
0.00 1.00 0.00 0.1920
0.00 -1.00 1.00 0.1450
0.00 1.00 -1.00 0.1900
1.00 1.00 1.00 0.1190
-1.00 1.00 -1.00 0.1240
1.00 -1.00 1.00 0.1180
1.00 1.00 0.00 0.1480
0.00 0.00 -1.00 0.1320
0.00 0.00 1.00 0.1850

_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            65778
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11953
_reflns_number_gt                10572
_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)+(0.0742P)²+1.1692P] 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         11953
_refine_ls_number_parameters     691
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.04107(15) 0.11269(11) 0.70331(7) 0.0195(3) Uani 1 1 d . . . . .
Si1_1 Si 0.34399(4) 0.18905(3) 0.83856(2) 0.01510(9) Uani 1 1 d . . . . .
C2_1 C 0.03256(15) 0.05061(11) 0.64149(7) 0.0187(3) Uani 1 1 d . . . . .
C3_1 C 0.16399(15) 0.04092(11) 0.61484(6) 0.0182(3) Uani 1 1 d . . . . .
C4_1 C 0.28492(15) 0.09802(11) 0.65242(6) 0.0175(3) Uani 1 1 d . . . . .
C5_1 C 0.40784(16) 0.08860(12) 0.62800(7) 0.0221(3) Uani 1 1 d . . . . .
H5_1 H 0.490181 0.126108 0.652296 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.41247(17) 0.02569(13) 0.56904(7) 0.0255(3) Uani 1 1 d . . . . .
H6_1 H 0.497089 0.020825 0.553439 0.031 Uiso 1 1 calc R U . . .
C7_1 C 0.29335(18) -0.02972(13) 0.53326(7) 0.0262(3) Uani 1 1 d . . . . .
H7_1 H 0.296463 -0.072715 0.493058 0.031 Uiso 1 1 calc R U . . .
C8_1 C 0.16939(17) -0.02289(12) 0.55574(7) 0.0234(3) Uani 1 1 d . . . . .
H8_1 H 0.088082 -0.061503 0.531041 0.028 Uiso 1 1 calc R U . . .
C9_1 C -0.09367(16) 0.00127(12) 0.60827(7) 0.0233(3) Uani 1 1 d . . . . .
H9_1 H -0.098839 -0.039009 0.566550 0.028 Uiso 1 1 calc R U . . .
C10_1 C -0.21182(17) 0.01079(13) 0.63596(8) 0.0269(3) Uani 1 1 d . . . . .
H10_1 H -0.297305 -0.022924 0.613066 0.032 Uiso 1 1 calc R U . . .
C11_1 C -0.20532(16) 0.06918(13) 0.69673(8) 0.0275(3) Uani 1 1 d . . . . .
H11_1 H -0.285923 0.074878 0.715817 0.033 Uiso 1 1 calc R U . . .
C12_1 C -0.07972(16) 0.11961(13) 0.72977(7) 0.0245(3) Uani 1 1 d . . . . .
H12_1 H -0.076114 0.159771 0.771417 0.029 Uiso 1 1 calc R U . . .
C13_1 C 0.33181(16) 0.05658(11) 0.85132(7) 0.0207(3) Uani 1 1 d . . . . .
C14_1 C 0.40589(17) -0.00369(12) 0.80079(8) 0.0247(3) Uani 1 1 d . . . . .
H14A_1 H 0.360886 -0.007353 0.759279 0.037 Uiso 1 1 calc R U . . .
H14B_1 H 0.403325 -0.072084 0.805622 0.037 Uiso 1 1 calc R U . . .
H14C_1 H 0.500547 0.030067 0.805353 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.18307(17) 0.00348(12) 0.84190(8) 0.0279(3) Uani 1 1 d . . . . .
H15A_1 H 0.137590 0.008490 0.802373 0.042 Uiso 1 1 calc R U . . .
H15B_1 H 0.136973 0.035856 0.876527 0.042 Uiso 1 1 calc R U . . .
H15C_1 H 0.179739 -0.067774 0.840787 0.042 Uiso 1 1 calc R U . . .
C16_1 C 0.3986(2) 0.05668(13) 0.91601(8) 0.0303(4) Uani 1 1 d . . . . .
H16A_1 H 0.387788 -0.012673 0.919873 0.046 Uiso 1 1 calc R U . . .
H16B_1 H 0.355169 0.097645 0.948538 0.046 Uiso 1 1 calc R U . . .
H16C_1 H 0.495510 0.085146 0.920892 0.046 Uiso 1 1 calc R U . . .
C17_1 C 0.27274(15) 0.28018(11) 0.90136(6) 0.0165(3) Uani 1 1 d . . . . .
C18_1 C 0.15138(15) 0.25420(11) 0.92526(7) 0.0193(3) Uani 1 1 d . . . . .
H18_1 H 0.100960 0.187618 0.909812 0.023 Uiso 1 1 calc R U . . .
C19_1 C 0.10321(15) 0.32391(12) 0.97115(7) 0.0208(3) Uani 1 1 d . . . . .
H19_1 H 0.021848 0.303966 0.987147 0.025 Uiso 1 1 calc R U . . .
C20_1 C 0.17319(16) 0.42191(12) 0.99350(7) 0.0209(3) Uani 1 1 d . . . . .
H20_1 H 0.139833 0.469386 1.024542 0.025 Uiso 1 1 calc R U . . .
C21_1 C 0.29249(16) 0.45038(11) 0.97024(7) 0.0212(3) Uani 1 1 d . . . . .
H21_1 H 0.341020 0.517599 0.985279 0.025 Uiso 1 1 calc R U . . .
C22_1 C 0.34098(15) 0.38043(11) 0.92489(7) 0.0192(3) Uani 1 1 d . . . . .
H22_1 H 0.422691 0.401061 0.909362 0.023 Uiso 1 1 calc R U . . .
C23_1 C 0.53086(15) 0.24539(10) 0.84842(7) 0.0168(3) Uani 1 1 d . . . . .
C24_1 C 0.60961(15) 0.27577(11) 0.90760(7) 0.0191(3) Uani 1 1 d . . . . .
H24_1 H 0.567304 0.269383 0.943307 0.023 Uiso 1 1 calc R U . . .
C25_1 C 0.74711(16) 0.31472(11) 0.91506(7) 0.0214(3) Uani 1 1 d . . . . .
H25_1 H 0.797912 0.334403 0.955468 0.026 Uiso 1 1 calc R U . . .
C26_1 C 0.81062(16) 0.32497(11) 0.86345(8) 0.0234(3) Uani 1 1 d . . . . .
H26_1 H 0.905171 0.350668 0.868360 0.028 Uiso 1 1 calc R U . . .
C27_1 C 0.73560(16) 0.29758(12) 0.80478(8) 0.0230(3) Uani 1 1 d . . . . .
H27_1 H 0.778396 0.305376 0.769429 0.028 Uiso 1 1 calc R U . . .
C28_1 C 0.59754(15) 0.25866(11) 0.79765(7) 0.0193(3) Uani 1 1 d . . . . .
H28_1 H 0.547153 0.240585 0.757199 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.70180(16) 0.53051(12) 0.67479(7) 0.0215(3) Uani 1 1 d . . . . .
Al1_2 Al 0.74202(4) 0.67635(3) 0.71937(2) 0.01700(10) Uani 1 1 d . . . . .
C2_2 C 0.59441(17) 0.51664(12) 0.62576(7) 0.0238(3) Uani 1 1 d . . . . .
C3_2 C 0.53812(16) 0.60811(13) 0.61969(7) 0.0245(3) Uani 1 1 d . . . . .
C4_2 C 0.60008(15) 0.70253(12) 0.66172(7) 0.0217(3) Uani 1 1 d . . . . .
C5_2 C 0.54682(17) 0.78825(13) 0.65729(8) 0.0264(3) Uani 1 1 d . . . . .
H5_2 H 0.586310 0.851698 0.685299 0.032 Uiso 1 1 calc R U . . .
C6_2 C 0.43749(18) 0.78338(16) 0.61299(8) 0.0338(4) Uani 1 1 d . . . . .
H6_2 H 0.403691 0.842814 0.610628 0.041 Uiso 1 1 calc R U . . .
C7_2 C 0.37860(18) 0.69071(17) 0.57240(8) 0.0374(4) Uani 1 1 d . . . . .
H7_2 H 0.304102 0.686847 0.542080 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.42730(18) 0.60395(15) 0.57564(8) 0.0330(4) Uani 1 1 d . . . . .
H8_2 H 0.385381 0.540947 0.547811 0.040 Uiso 1 1 calc R U . . .
C9_2 C 0.54604(19) 0.42010(14) 0.58588(8) 0.0328(4) Uani 1 1 d . . . . .
H9_2 H 0.474944 0.410982 0.552905 0.039 Uiso 1 1 calc R U . . .
C10_2 C 0.6009(2) 0.33764(14) 0.59404(8) 0.0361(4) Uani 1 1 d . . . . .
H10_2 H 0.567149 0.272615 0.566584 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.7044(2) 0.34943(13) 0.64188(8) 0.0326(4) Uani 1 1 d . . . . .
H11_2 H 0.741314 0.292821 0.647640 0.039 Uiso 1 1 calc R U . . .
C12_2 C 0.75374(18) 0.44551(12) 0.68154(8) 0.0265(3) Uani 1 1 d . . . . .
H12_2 H 0.825048 0.453333 0.714206 0.032 Uiso 1 1 calc R U . . .
C13_2 C 0.59335(15) 0.67101(11) 0.85815(7) 0.0183(3) Uani 1 1 d . . . . .
C14_2 C 0.57491(17) 0.55541(12) 0.84060(8) 0.0258(3) Uani 1 1 d . . . . .
H14A_2 H 0.589774 0.530437 0.796916 0.039 Uiso 1 1 calc R U . . .
H14B_2 H 0.482557 0.527292 0.845916 0.039 Uiso 1 1 calc R U . . .
H14C_2 H 0.640635 0.534662 0.867740 0.039 Uiso 1 1 calc R U . . .
C15_2 C 0.47847(16) 0.70239(13) 0.82105(7) 0.0244(3) Uani 1 1 d . . . . .
H15A_2 H 0.480633 0.675057 0.776162 0.037 Uiso 1 1 calc R U . . .
H15B_2 H 0.490985 0.776214 0.831156 0.037 Uiso 1 1 calc R U . . .
H15C_2 H 0.390700 0.675883 0.832208 0.037 Uiso 1 1 calc R U . . .
C16_2 C 0.58186(16) 0.70916(13) 0.92805(7) 0.0247(3) Uani 1 1 d . . . . .
H16A_2 H 0.580771 0.781831 0.938636 0.037 Uiso 1 1 calc R U . . .
H16B_2 H 0.659775 0.696362 0.952608 0.037 Uiso 1 1 calc R U . . .
H16C_2 H 0.497701 0.673667 0.937540 0.037 Uiso 1 1 calc R U . . .
C17_2 C 0.91904(14) 0.69062(11) 0.86575(6) 0.0157(3) Uani 1 1 d . . . . .
C18_2 C 0.93081(15) 0.59006(11) 0.86170(7) 0.0189(3) Uani 1 1 d . . . . .
H18_2 H 0.853784 0.538417 0.845230 0.023 Uiso 1 1 calc R U . . .
C19_2 C 1.05295(16) 0.56401(12) 0.88127(7) 0.0217(3) Uani 1 1 d . . . . .
H19_2 H 1.057529 0.495435 0.878999 0.026 Uiso 1 1 calc R U . . .
C20_2 C 1.16782(16) 0.63772(12) 0.90405(7) 0.0229(3) Uani 1 1 d . . . . .
H20_2 H 1.250919 0.619824 0.917363 0.028 Uiso 1 1 calc R U . . .
C21_2 C 1.16048(16) 0.73738(12) 0.90724(7) 0.0227(3) Uani 1 1 d . . . . .
H21_2 H 1.239076 0.788126 0.922046 0.027 Uiso 1 1 calc R U . . .
C22_2 C 1.03791(15) 0.76323(11) 0.88874(7) 0.0192(3) Uani 1 1 d . . . . .
H22_2 H 1.034214 0.832140 0.891700 0.023 Uiso 1 1 calc R U . . .
C23_2 C 0.78427(14) 0.87125(11) 0.87135(7) 0.0174(3) Uani 1 1 d . . . . .
C24_2 C 0.76611(15) 0.94132(11) 0.83704(7) 0.0195(3) Uani 1 1 d . . . . .
H24_2 H 0.741847 0.917980 0.793031 0.023 Uiso 1 1 calc R U . . .
C25_2 C 0.78273(16) 1.04391(12) 0.86584(7) 0.0226(3) Uani 1 1 d . . . . .
H25_2 H 0.769903 1.089829 0.841539 0.027 Uiso 1 1 calc R U . . .
C26_2 C 0.81815(16) 1.07957(11) 0.93023(8) 0.0232(3) Uani 1 1 d . . . . .
H26_2 H 0.829337 1.149757 0.950041 0.028 Uiso 1 1 calc R U . . .
C27_2 C 0.83702(16) 1.01209(12) 0.96533(7) 0.0226(3) Uani 1 1 d . . . . .
H27_2 H 0.861417 1.036043 1.009316 0.027 Uiso 1 1 calc R U . . .
C28_2 C 0.82029(15) 0.90951(11) 0.93626(7) 0.0203(3) Uani 1 1 d . . . . .
H28_2 H 0.833528 0.864104 0.960872 0.024 Uiso 1 1 calc R U . . .
Al1_3 Al 0.23400(4) 0.17374(3) 0.73244(2) 0.01610(10) Uani 1 1 d . . . . .
C2_3 C 0.9262(2) 0.75083(16) 0.44811(9) 0.0401(5) Uani 1 1 d . . . . .
H2_3 H 0.953625 0.785714 0.418350 0.048 Uiso 1 1 calc R U . . .
C3_3 C 1.0036(2) 0.68466(17) 0.46463(10) 0.0442(5) Uani 1 1 d . . . . .
H3_3 H 1.084383 0.674234 0.446544 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.9618(2) 0.63371(17) 0.50794(10) 0.0467(5) Uani 1 1 d . . . . .
H4_3 H 1.014896 0.588862 0.519954 0.056 Uiso 1 1 calc R U . . .
C5_3 C 0.8437(2) 0.64797(16) 0.53355(9) 0.0409(5) Uani 1 1 d . . . . .
H5_3 H 0.814002 0.611396 0.562158 0.049 Uiso 1 1 calc R U . . .
C6_3 C 0.7687(2) 0.71508(15) 0.51770(8) 0.0379(4) Uani 1 1 d . . . . .
H6_3 H 0.688814 0.726327 0.536361 0.045 Uiso 1 1 calc R U . . .
C1_3 C 0.8093(2) 0.76622(14) 0.47475(9) 0.0366(4) Uani 1 1 d . . . . .
H1_3 H 0.756731 0.811980 0.463538 0.044 Uiso 1 1 calc R U . . .
O1_4 O 0.24950(13) 0.30924(9) 0.72707(6) 0.0320(3) Uani 1 1 d . U . . .
C1_4 C 0.1688(3) 0.37879(17) 0.75998(12) 0.0536(5) Uani 1 1 d . U . . .
H1A_4 H 0.075625 0.343371 0.759875 0.064 Uiso 1 1 calc R U . . .
H1AB_4 H 0.210541 0.409261 0.803844 0.064 Uiso 1 1 calc R U . . .
C2_4 C 0.1663(3) 0.45480(19) 0.72700(14) 0.0624(6) Uani 1 1 d . U . . .
H2_4 H 0.103318 0.499949 0.730074 0.075 Uiso 1 1 calc R U . . .
C3_4 C 0.2775(2) 0.45182(14) 0.68734(10) 0.0387(4) Uani 1 1 d . U . . .
H3A_4 H 0.347258 0.513714 0.702855 0.046 Uiso 1 1 calc R U . . .
H3AB_4 H 0.241970 0.446260 0.643545 0.046 Uiso 1 1 calc R U . . .
C4_4 C 0.33691(19) 0.36003(13) 0.69155(8) 0.0299(3) Uani 1 1 d . U . . .
H4A_4 H 0.337618 0.315392 0.649325 0.036 Uiso 1 1 calc R U . . .
H4AB_4 H 0.431090 0.379948 0.713141 0.036 Uiso 1 1 calc R U . . .
O1_5 O 0.91481(11) 0.72254(8) 0.69855(5) 0.0224(2) Uani 1 1 d . U . . .
C2_5 C 1.15405(17) 0.74532(13) 0.70724(8) 0.0292(3) Uani 1 1 d . U . . .
H2A_5 H 1.226759 0.712790 0.687719 0.035 Uiso 1 1 calc R U . . .
H2AB_5 H 1.188536 0.782630 0.751140 0.035 Uiso 1 1 calc R U . . .
C3_5 C 1.10385(17) 0.81509(13) 0.67063(9) 0.0307(4) Uani 1 1 d . U . . .
H3A_5 H 1.162885 0.882375 0.682987 0.037 Uiso 1 1 calc R U . . .
H3AB_5 H 1.100451 0.785960 0.625051 0.037 Uiso 1 1 calc R U . . .
C4_5 C 0.96297(17) 0.82173(12) 0.68875(9) 0.0283(3) Uani 1 1 d . U . . .
H4A_5 H 0.966339 0.876215 0.727506 0.034 Uiso 1 1 calc R U . . .
H4AB_5 H 0.903258 0.834522 0.654949 0.034 Uiso 1 1 calc R U . . .
C1_5 C 1.02824(16) 0.66855(13) 0.70354(8) 0.0258(3) Uani 1 1 d . U . . .
H1A_5 H 1.021356 0.610351 0.666479 0.031 Uiso 1 1 calc R U . . .
H1AB_5 H 1.029489 0.643724 0.741513 0.031 Uiso 1 1 calc R U . . .
Si1_2 Si 0.75959(4) 0.73046(3) 0.83424(2) 0.01461(9) Uani 1 1 d . . . 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 C12_1 1.398(2) . ?
C1_1 C2_1 1.418(2) . ?
C1_1 Al1_3 1.9784(16) . ?
Si1_1 C23_1 1.8940(16) . ?
Si1_1 C17_1 1.9041(15) . ?
Si1_1 C13_1 1.9201(16) . ?
Si1_1 Al1_3 2.4673(9) . ?
C2_1 C9_1 1.397(2) . ?
C2_1 C3_1 1.502(2) . ?
C3_1 C8_1 1.402(2) . ?
C3_1 C4_1 1.419(2) . ?
C4_1 C5_1 1.401(2) . ?
C4_1 Al1_3 1.9804(15) . ?
C5_1 C6_1 1.393(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.384(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.388(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.391(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.384(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.394(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C15_1 1.536(2) . ?
C13_1 C16_1 1.537(2) . ?
C13_1 C14_1 1.542(2) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
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 C22_1 1.405(2) . ?
C17_1 C18_1 1.405(2) . ?
C18_1 C19_1 1.395(2) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.383(2) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.388(2) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.391(2) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C28_1 1.399(2) . ?
C23_1 C24_1 1.409(2) . ?
C24_1 C25_1 1.386(2) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.388(2) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.385(2) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.391(2) . ?
C27_1 H27_1 0.9500 . ?
C28_1 H28_1 0.9500 . ?
C1_2 C12_2 1.396(2) . ?
C1_2 C2_2 1.423(2) . ?
C1_2 Al1_2 1.9846(16) . ?
Al1_2 O1_5 1.8947(12) . ?
Al1_2 C4_2 1.9723(16) . ?
Al1_2 Si1_2 2.4626(9) . ?
C2_2 C9_2 1.401(2) . ?
C2_2 C3_2 1.497(2) . ?
C3_2 C8_2 1.404(2) . ?
C3_2 C4_2 1.424(2) . ?
C4_2 C5_2 1.398(2) . ?
C5_2 C6_2 1.394(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.388(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.383(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.387(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.384(3) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.396(2) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.534(2) . ?
C13_2 C16_2 1.534(2) . ?
C13_2 C15_2 1.540(2) . ?
C13_2 Si1_2 1.9267(15) . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 C18_2 1.401(2) . ?
C17_2 C22_2 1.409(2) . ?
C17_2 Si1_2 1.9053(15) . ?
C18_2 C19_2 1.395(2) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.388(2) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.383(2) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.390(2) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.403(2) . ?
C23_2 C28_2 1.405(2) . ?
C23_2 Si1_2 1.8934(15) . ?
C24_2 C25_2 1.388(2) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.391(2) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.386(2) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.389(2) . ?
C27_2 H27_2 0.9500 . ?
C28_2 H28_2 0.9500 . ?
Al1_3 O1_4 1.9012(12) . ?
C2_3 C1_3 1.380(3) . ?
C2_3 C3_3 1.385(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.389(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.375(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C1_3 1.381(3) . ?
C6_3 H6_3 0.9500 . ?
C1_3 H1_3 0.9500 . ?
O1_4 C4_4 1.452(2) . ?
O1_4 C1_4 1.451(2) . ?
C1_4 C2_4 1.432(3) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
C2_4 C3_4 1.480(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.506(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4AB_4 0.9900 . ?
O1_5 C1_5 1.4653(19) . ?
O1_5 C4_5 1.4670(18) . ?
C2_5 C1_5 1.509(2) . ?
C2_5 C3_5 1.527(2) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2AB_5 0.9900 . ?
C3_5 C4_5 1.513(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3AB_5 0.9900 . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4AB_5 0.9900 . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12_1 C1_1 C2_1 117.74(14) . . ?
C12_1 C1_1 Al1_3 134.24(12) . . ?
C2_1 C1_1 Al1_3 108.02(11) . . ?
C23_1 Si1_1 C17_1 103.90(7) . . ?
C23_1 Si1_1 C13_1 107.23(7) . . ?
C17_1 Si1_1 C13_1 113.09(7) . . ?
C23_1 Si1_1 Al1_3 111.30(5) . . ?
C17_1 Si1_1 Al1_3 112.39(5) . . ?
C13_1 Si1_1 Al1_3 108.76(5) . . ?
C9_1 C2_1 C1_1 120.23(14) . . ?
C9_1 C2_1 C3_1 122.86(14) . . ?
C1_1 C2_1 C3_1 116.90(13) . . ?
C8_1 C3_1 C4_1 120.43(14) . . ?
C8_1 C3_1 C2_1 122.19(14) . . ?
C4_1 C3_1 C2_1 117.38(13) . . ?
C5_1 C4_1 C3_1 117.60(13) . . ?
C5_1 C4_1 Al1_3 134.67(12) . . ?
C3_1 C4_1 Al1_3 107.72(10) . . ?
C6_1 C5_1 C4_1 121.71(15) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C7_1 C6_1 C5_1 119.76(15) . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C6_1 C7_1 C8_1 120.42(15) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C8_1 C7_1 H7_1 119.8 . . ?
C7_1 C8_1 C3_1 120.08(15) . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C3_1 C8_1 H8_1 120.0 . . ?
C10_1 C9_1 C2_1 120.35(15) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C2_1 C9_1 H9_1 119.8 . . ?
C11_1 C10_1 C9_1 120.25(15) . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C10_1 C11_1 C12_1 119.59(15) . . ?
C10_1 C11_1 H11_1 120.2 . . ?
C12_1 C11_1 H11_1 120.2 . . ?
C11_1 C12_1 C1_1 121.81(15) . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C1_1 C12_1 H12_1 119.1 . . ?
C15_1 C13_1 C16_1 109.04(13) . . ?
C15_1 C13_1 C14_1 108.25(13) . . ?
C16_1 C13_1 C14_1 108.84(14) . . ?
C15_1 C13_1 Si1_1 110.82(11) . . ?
C16_1 C13_1 Si1_1 113.40(11) . . ?
C14_1 C13_1 Si1_1 106.31(10) . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 H15A_1 109.5 . . ?
C13_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C13_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C13_1 C16_1 H16A_1 109.5 . . ?
C13_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C13_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C22_1 C17_1 C18_1 116.61(13) . . ?
C22_1 C17_1 Si1_1 119.65(11) . . ?
C18_1 C17_1 Si1_1 123.71(11) . . ?
C19_1 C18_1 C17_1 121.51(14) . . ?
C19_1 C18_1 H18_1 119.2 . . ?
C17_1 C18_1 H18_1 119.2 . . ?
C20_1 C19_1 C18_1 120.40(14) . . ?
C20_1 C19_1 H19_1 119.8 . . ?
C18_1 C19_1 H19_1 119.8 . . ?
C19_1 C20_1 C21_1 119.52(14) . . ?
C19_1 C20_1 H20_1 120.2 . . ?
C21_1 C20_1 H20_1 120.2 . . ?
C20_1 C21_1 C22_1 119.96(14) . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C17_1 121.99(14) . . ?
C21_1 C22_1 H22_1 119.0 . . ?
C17_1 C22_1 H22_1 119.0 . . ?
C28_1 C23_1 C24_1 116.76(13) . . ?
C28_1 C23_1 Si1_1 121.92(11) . . ?
C24_1 C23_1 Si1_1 121.32(11) . . ?
C25_1 C24_1 C23_1 121.73(14) . . ?
C25_1 C24_1 H24_1 119.1 . . ?
C23_1 C24_1 H24_1 119.1 . . ?
C24_1 C25_1 C26_1 119.97(14) . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C27_1 C26_1 C25_1 119.76(14) . . ?
C27_1 C26_1 H26_1 120.1 . . ?
C25_1 C26_1 H26_1 120.1 . . ?
C26_1 C27_1 C28_1 119.95(14) . . ?
C26_1 C27_1 H27_1 120.0 . . ?
C28_1 C27_1 H27_1 120.0 . . ?
C27_1 C28_1 C23_1 121.81(14) . . ?
C27_1 C28_1 H28_1 119.1 . . ?
C23_1 C28_1 H28_1 119.1 . . ?
C12_2 C1_2 C2_2 117.81(14) . . ?
C12_2 C1_2 Al1_2 134.82(12) . . ?
C2_2 C1_2 Al1_2 107.37(12) . . ?
O1_5 Al1_2 C4_2 109.04(6) . . ?
O1_5 Al1_2 C1_2 104.24(6) . . ?
C4_2 Al1_2 C1_2 90.30(7) . . ?
O1_5 Al1_2 Si1_2 106.21(4) . . ?
C4_2 Al1_2 Si1_2 124.86(5) . . ?
C1_2 Al1_2 Si1_2 120.09(5) . . ?
C9_2 C2_2 C1_2 119.69(16) . . ?
C9_2 C2_2 C3_2 123.04(15) . . ?
C1_2 C2_2 C3_2 117.27(14) . . ?
C8_2 C3_2 C4_2 119.60(17) . . ?
C8_2 C3_2 C2_2 122.99(16) . . ?
C4_2 C3_2 C2_2 117.41(14) . . ?
C5_2 C4_2 C3_2 117.96(15) . . ?
C5_2 C4_2 Al1_2 134.29(12) . . ?
C3_2 C4_2 Al1_2 107.59(12) . . ?
C6_2 C5_2 C4_2 121.95(17) . . ?
C6_2 C5_2 H5_2 119.0 . . ?
C4_2 C5_2 H5_2 119.0 . . ?
C7_2 C6_2 C5_2 119.23(18) . . ?
C7_2 C6_2 H6_2 120.4 . . ?
C5_2 C6_2 H6_2 120.4 . . ?
C8_2 C7_2 C6_2 120.65(16) . . ?
C8_2 C7_2 H7_2 119.7 . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C7_2 C8_2 C3_2 120.61(17) . . ?
C7_2 C8_2 H8_2 119.7 . . ?
C3_2 C8_2 H8_2 119.7 . . ?
C10_2 C9_2 C2_2 120.68(17) . . ?
C10_2 C9_2 H9_2 119.7 . . ?
C2_2 C9_2 H9_2 119.7 . . ?
C11_2 C10_2 C9_2 120.48(16) . . ?
C11_2 C10_2 H10_2 119.8 . . ?
C9_2 C10_2 H10_2 119.8 . . ?
C10_2 C11_2 C12_2 119.17(18) . . ?
C10_2 C11_2 H11_2 120.4 . . ?
C12_2 C11_2 H11_2 120.4 . . ?
C11_2 C12_2 C1_2 122.17(17) . . ?
C11_2 C12_2 H12_2 118.9 . . ?
C1_2 C12_2 H12_2 118.9 . . ?
C14_2 C13_2 C16_2 108.68(12) . . ?
C14_2 C13_2 C15_2 109.00(13) . . ?
C16_2 C13_2 C15_2 108.25(13) . . ?
C14_2 C13_2 Si1_2 111.69(10) . . ?
C16_2 C13_2 Si1_2 113.49(10) . . ?
C15_2 C13_2 Si1_2 105.57(10) . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C13_2 C15_2 H15A_2 109.5 . . ?
C13_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C13_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C13_2 C16_2 H16A_2 109.5 . . ?
C13_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C13_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C18_2 C17_2 C22_2 116.46(13) . . ?
C18_2 C17_2 Si1_2 123.70(11) . . ?
C22_2 C17_2 Si1_2 119.50(11) . . ?
C19_2 C18_2 C17_2 121.55(14) . . ?
C19_2 C18_2 H18_2 119.2 . . ?
C17_2 C18_2 H18_2 119.2 . . ?
C20_2 C19_2 C18_2 120.36(14) . . ?
C20_2 C19_2 H19_2 119.8 . . ?
C18_2 C19_2 H19_2 119.8 . . ?
C21_2 C20_2 C19_2 119.53(14) . . ?
C21_2 C20_2 H20_2 120.2 . . ?
C19_2 C20_2 H20_2 120.2 . . ?
C20_2 C21_2 C22_2 119.90(14) . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C21_2 C22_2 C17_2 122.17(14) . . ?
C21_2 C22_2 H22_2 118.9 . . ?
C17_2 C22_2 H22_2 118.9 . . ?
C24_2 C23_2 C28_2 117.04(13) . . ?
C24_2 C23_2 Si1_2 123.03(11) . . ?
C28_2 C23_2 Si1_2 119.92(11) . . ?
C25_2 C24_2 C23_2 121.60(14) . . ?
C25_2 C24_2 H24_2 119.2 . . ?
C23_2 C24_2 H24_2 119.2 . . ?
C24_2 C25_2 C26_2 120.07(14) . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C27_2 C26_2 C25_2 119.61(14) . . ?
C27_2 C26_2 H26_2 120.2 . . ?
C25_2 C26_2 H26_2 120.2 . . ?
C26_2 C27_2 C28_2 120.06(14) . . ?
C26_2 C27_2 H27_2 120.0 . . ?
C28_2 C27_2 H27_2 120.0 . . ?
C27_2 C28_2 C23_2 121.62(14) . . ?
C27_2 C28_2 H28_2 119.2 . . ?
C23_2 C28_2 H28_2 119.2 . . ?
O1_4 Al1_3 C1_1 105.26(6) . . ?
O1_4 Al1_3 C4_1 104.95(6) . . ?
C1_1 Al1_3 C4_1 89.91(7) . . ?
O1_4 Al1_3 Si1_1 104.22(5) . . ?
C1_1 Al1_3 Si1_1 123.11(5) . . ?
C4_1 Al1_3 Si1_1 126.90(5) . . ?
C1_3 C2_3 C3_3 120.19(19) . . ?
C1_3 C2_3 H2_3 119.9 . . ?
C3_3 C2_3 H2_3 119.9 . . ?
C2_3 C3_3 C4_3 119.3(2) . . ?
C2_3 C3_3 H3_3 120.4 . . ?
C4_3 C3_3 H3_3 120.4 . . ?
C5_3 C4_3 C3_3 120.3(2) . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C6_3 C5_3 C4_3 120.02(19) . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.2(2) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C1_3 C6_3 H6_3 119.9 . . ?
C2_3 C1_3 C6_3 120.0(2) . . ?
C2_3 C1_3 H1_3 120.0 . . ?
C6_3 C1_3 H1_3 120.0 . . ?
C4_4 O1_4 C1_4 109.30(14) . . ?
C4_4 O1_4 Al1_3 128.33(10) . . ?
C1_4 O1_4 Al1_3 122.37(11) . . ?
C2_4 C1_4 O1_4 105.91(17) . . ?
C2_4 C1_4 H1A_4 110.6 . . ?
O1_4 C1_4 H1A_4 110.6 . . ?
C2_4 C1_4 H1AB_4 110.6 . . ?
O1_4 C1_4 H1AB_4 110.6 . . ?
H1A_4 C1_4 H1AB_4 108.7 . . ?
C1_4 C2_4 C3_4 109.13(18) . . ?
C1_4 C2_4 H2_4 125.4 . . ?
C3_4 C2_4 H2_4 125.4 . . ?
C2_4 C3_4 C4_4 105.77(16) . . ?
C2_4 C3_4 H3A_4 110.6 . . ?
C4_4 C3_4 H3A_4 110.6 . . ?
C2_4 C3_4 H3AB_4 110.6 . . ?
C4_4 C3_4 H3AB_4 110.6 . . ?
H3A_4 C3_4 H3AB_4 108.7 . . ?
O1_4 C4_4 C3_4 105.49(14) . . ?
O1_4 C4_4 H4A_4 110.6 . . ?
C3_4 C4_4 H4A_4 110.6 . . ?
O1_4 C4_4 H4AB_4 110.6 . . ?
C3_4 C4_4 H4AB_4 110.6 . . ?
H4A_4 C4_4 H4AB_4 108.8 . . ?
C1_5 O1_5 C4_5 110.45(12) . . ?
C1_5 O1_5 Al1_2 121.49(9) . . ?
C4_5 O1_5 Al1_2 126.90(10) . . ?
C1_5 C2_5 C3_5 102.97(13) . . ?
C1_5 C2_5 H2A_5 111.2 . . ?
C3_5 C2_5 H2A_5 111.2 . . ?
C1_5 C2_5 H2AB_5 111.2 . . ?
C3_5 C2_5 H2AB_5 111.2 . . ?
H2A_5 C2_5 H2AB_5 109.1 . . ?
C4_5 C3_5 C2_5 103.13(13) . . ?
C4_5 C3_5 H3A_5 111.1 . . ?
C2_5 C3_5 H3A_5 111.1 . . ?
C4_5 C3_5 H3AB_5 111.1 . . ?
C2_5 C3_5 H3AB_5 111.1 . . ?
H3A_5 C3_5 H3AB_5 109.1 . . ?
O1_5 C4_5 C3_5 104.03(13) . . ?
O1_5 C4_5 H4A_5 111.0 . . ?
C3_5 C4_5 H4A_5 111.0 . . ?
O1_5 C4_5 H4AB_5 111.0 . . ?
C3_5 C4_5 H4AB_5 111.0 . . ?
H4A_5 C4_5 H4AB_5 109.0 . . ?
O1_5 C1_5 C2_5 105.01(13) . . ?
O1_5 C1_5 H1A_5 110.7 . . ?
C2_5 C1_5 H1A_5 110.7 . . ?
O1_5 C1_5 H1AB_5 110.7 . . ?
C2_5 C1_5 H1AB_5 110.7 . . ?
H1A_5 C1_5 H1AB_5 108.8 . . ?
C23_2 Si1_2 C17_2 104.60(7) . . ?
C23_2 Si1_2 C13_2 106.85(7) . . ?
C17_2 Si1_2 C13_2 114.71(6) . . ?
C23_2 Si1_2 Al1_2 116.45(5) . . ?
C17_2 Si1_2 Al1_2 106.87(5) . . ?
C13_2 Si1_2 Al1_2 107.65(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
C12_1 C1_1 C2_1 C9_1 2.0(2) . . . . ?
Al1_3 C1_1 C2_1 C9_1 -177.25(11) . . . . ?
C12_1 C1_1 C2_1 C3_1 -177.63(13) . . . . ?
Al1_3 C1_1 C2_1 C3_1 3.14(16) . . . . ?
C9_1 C2_1 C3_1 C8_1 -3.5(2) . . . . ?
C1_1 C2_1 C3_1 C8_1 176.13(13) . . . . ?
C9_1 C2_1 C3_1 C4_1 177.60(13) . . . . ?
C1_1 C2_1 C3_1 C4_1 -2.80(19) . . . . ?
C8_1 C3_1 C4_1 C5_1 0.5(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 179.48(13) . . . . ?
C8_1 C3_1 C4_1 Al1_3 -178.12(11) . . . . ?
C2_1 C3_1 C4_1 Al1_3 0.82(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0(2) . . . . ?
Al1_3 C4_1 C5_1 C6_1 178.18(12) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.3(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.1(2) . . . . ?
C6_1 C7_1 C8_1 C3_1 0.4(2) . . . . ?
C4_1 C3_1 C8_1 C7_1 -0.7(2) . . . . ?
C2_1 C3_1 C8_1 C7_1 -179.64(14) . . . . ?
C1_1 C2_1 C9_1 C10_1 -1.4(2) . . . . ?
C3_1 C2_1 C9_1 C10_1 178.20(14) . . . . ?
C2_1 C9_1 C10_1 C11_1 -0.1(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.9(3) . . . . ?
C10_1 C11_1 C12_1 C1_1 -0.3(3) . . . . ?
C2_1 C1_1 C12_1 C11_1 -1.2(2) . . . . ?
Al1_3 C1_1 C12_1 C11_1 177.80(13) . . . . ?
C22_1 C17_1 C18_1 C19_1 -1.6(2) . . . . ?
Si1_1 C17_1 C18_1 C19_1 -179.77(11) . . . . ?
C17_1 C18_1 C19_1 C20_1 1.3(2) . . . . ?
C18_1 C19_1 C20_1 C21_1 -0.4(2) . . . . ?
C19_1 C20_1 C21_1 C22_1 -0.2(2) . . . . ?
C20_1 C21_1 C22_1 C17_1 -0.1(2) . . . . ?
C18_1 C17_1 C22_1 C21_1 0.9(2) . . . . ?
Si1_1 C17_1 C22_1 C21_1 179.24(11) . . . . ?
C17_1 Si1_1 C23_1 C28_1 -131.34(12) . . . . ?
C13_1 Si1_1 C23_1 C28_1 108.67(12) . . . . ?
Al1_3 Si1_1 C23_1 C28_1 -10.17(13) . . . . ?
C17_1 Si1_1 C23_1 C24_1 48.84(13) . . . . ?
C13_1 Si1_1 C23_1 C24_1 -71.14(13) . . . . ?
Al1_3 Si1_1 C23_1 C24_1 170.01(10) . . . . ?
C28_1 C23_1 C24_1 C25_1 -1.5(2) . . . . ?
Si1_1 C23_1 C24_1 C25_1 178.36(11) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.2(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 1.0(2) . . . . ?
C25_1 C26_1 C27_1 C28_1 -0.9(2) . . . . ?
C26_1 C27_1 C28_1 C23_1 -0.4(2) . . . . ?
C24_1 C23_1 C28_1 C27_1 1.6(2) . . . . ?
Si1_1 C23_1 C28_1 C27_1 -178.27(11) . . . . ?
C12_2 C1_2 C2_2 C9_2 -0.9(2) . . . . ?
Al1_2 C1_2 C2_2 C9_2 179.24(12) . . . . ?
C12_2 C1_2 C2_2 C3_2 179.04(13) . . . . ?
Al1_2 C1_2 C2_2 C3_2 -0.87(16) . . . . ?
C9_2 C2_2 C3_2 C8_2 3.5(2) . . . . ?
C1_2 C2_2 C3_2 C8_2 -176.35(14) . . . . ?
C9_2 C2_2 C3_2 C4_2 -177.54(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.6(2) . . . . ?
C8_2 C3_2 C4_2 C5_2 0.1(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -178.83(13) . . . . ?
C8_2 C3_2 C4_2 Al1_2 176.20(12) . . . . ?
C2_2 C3_2 C4_2 Al1_2 -2.76(16) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.7(2) . . . . ?
Al1_2 C4_2 C5_2 C6_2 -175.48(13) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.6(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.0(3) . . . . ?
C6_2 C7_2 C8_2 C3_2 -0.6(3) . . . . ?
C4_2 C3_2 C8_2 C7_2 0.5(2) . . . . ?
C2_2 C3_2 C8_2 C7_2 179.43(15) . . . . ?
C1_2 C2_2 C9_2 C10_2 0.6(2) . . . . ?
C3_2 C2_2 C9_2 C10_2 -179.27(15) . . . . ?
C2_2 C9_2 C10_2 C11_2 0.1(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.5(3) . . . . ?
C10_2 C11_2 C12_2 C1_2 0.3(3) . . . . ?
C2_2 C1_2 C12_2 C11_2 0.4(2) . . . . ?
Al1_2 C1_2 C12_2 C11_2 -179.71(13) . . . . ?
C22_2 C17_2 C18_2 C19_2 1.9(2) . . . . ?
Si1_2 C17_2 C18_2 C19_2 175.15(11) . . . . ?
C17_2 C18_2 C19_2 C20_2 -1.6(2) . . . . ?
C18_2 C19_2 C20_2 C21_2 0.0(2) . . . . ?
C19_2 C20_2 C21_2 C22_2 1.2(2) . . . . ?
C20_2 C21_2 C22_2 C17_2 -0.8(2) . . . . ?
C18_2 C17_2 C22_2 C21_2 -0.7(2) . . . . ?
Si1_2 C17_2 C22_2 C21_2 -174.27(11) . . . . ?
C28_2 C23_2 C24_2 C25_2 -0.1(2) . . . . ?
Si1_2 C23_2 C24_2 C25_2 178.87(12) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.0(2) . . . . ?
C24_2 C25_2 C26_2 C27_2 0.2(2) . . . . ?
C25_2 C26_2 C27_2 C28_2 -0.1(2) . . . . ?
C26_2 C27_2 C28_2 C23_2 0.0(2) . . . . ?
C24_2 C23_2 C28_2 C27_2 0.1(2) . . . . ?
Si1_2 C23_2 C28_2 C27_2 -178.88(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.4(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.8(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2.0(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.9(3) . . . . ?
C3_3 C2_3 C1_3 C6_3 -0.4(3) . . . . ?
C5_3 C6_3 C1_3 C2_3 -0.7(3) . . . . ?
C4_4 O1_4 C1_4 C2_4 22.0(3) . . . . ?
Al1_3 O1_4 C1_4 C2_4 -157.61(18) . . . . ?
O1_4 C1_4 C2_4 C3_4 -17.8(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 7.3(3) . . . . ?
C1_4 O1_4 C4_4 C3_4 -17.2(2) . . . . ?
Al1_3 O1_4 C4_4 C3_4 162.31(13) . . . . ?
C2_4 C3_4 C4_4 O1_4 6.0(2) . . . . ?
C4_2 Al1_2 O1_5 C1_5 -143.84(12) . . . . ?
C1_2 Al1_2 O1_5 C1_5 -48.49(12) . . . . ?
Si1_2 Al1_2 O1_5 C1_5 79.27(11) . . . . ?
C4_2 Al1_2 O1_5 C4_5 49.68(14) . . . . ?
C1_2 Al1_2 O1_5 C4_5 145.03(13) . . . . ?
Si1_2 Al1_2 O1_5 C4_5 -87.21(12) . . . . ?
C1_5 C2_5 C3_5 C4_5 38.03(18) . . . . ?
C1_5 O1_5 C4_5 C3_5 14.76(17) . . . . ?
Al1_2 O1_5 C4_5 C3_5 -177.52(11) . . . . ?
C2_5 C3_5 C4_5 O1_5 -32.41(17) . . . . ?
C4_5 O1_5 C1_5 C2_5 9.21(17) . . . . ?
Al1_2 O1_5 C1_5 C2_5 -159.27(10) . . . . ?
C3_5 C2_5 C1_5 O1_5 -29.10(17) . . . . ?
C24_2 C23_2 Si1_2 C17_2 130.57(13) . . . . ?
C28_2 C23_2 Si1_2 C17_2 -50.50(13) . . . . ?
C24_2 C23_2 Si1_2 C13_2 -107.41(13) . . . . ?
C28_2 C23_2 Si1_2 C13_2 71.52(13) . . . . ?
C24_2 C23_2 Si1_2 Al1_2 12.89(14) . . . . ?
C28_2 C23_2 Si1_2 Al1_2 -168.18(10) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.045


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

data_ReDr013_a
_database_code_depnum_ccdc_archive 'CCDC 2088754'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Al Br O'
_chemical_formula_sum            'C16 H18 Al Br O'
_chemical_formula_weight         333.19

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.3861(8)
_cell_length_b                   7.1604(3)
_cell_length_c                   18.1719(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.6420(10)
_cell_angle_gamma                90
_cell_volume                     3129.89(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.67


_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       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.673
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0770
1.00 -1.00 -1.00 0.0200
0.00 -1.00 1.00 0.0230
1.00 0.00 -1.00 0.0320
-1.00 0.00 1.00 0.1060
-1.00 1.00 -1.00 0.0460
0.00 0.00 -1.00 0.0440
-1.00 0.00 -1.00 0.0660
0.00 -1.00 0.00 0.0150
-1.00 -1.00 1.00 0.0450
1.00 0.00 0.00 0.0440
-1.00 0.00 0.00 0.1140
1.00 1.00 1.00 0.0270

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            27716
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.430
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3194
_reflns_number_gt                2734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The molecule is disordered, that's 
why SIMU, RIGU, ISOR needed to be done.
The displacement parameters of atoms C1 > C4 and C1 > C12 of the residues
 2,12 and 1 were restrained to the same 
value with similarity restraint SIMU. 
The Uii displacement parameters of atoms C1 > C4 and C1 > C12 of the residues 
2,12 and 1 were restrained with ISOR keyword to approximate isotropic behavior. 
The atomic displacement parameters of atoms C1 > C4 and C1 > C12 of the residues 
2,12 and 1 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).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+21.8696P] 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         3194
_refine_ls_number_parameters     202
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.168
_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
Br01 Br 0.49837(2) 0.36184(8) 0.63217(3) 0.0532(2) Uani 1 1 d . U . . .
Al02 Al 0.59407(5) 0.4445(2) 0.66886(7) 0.0418(3) Uani 1 1 d . . . . .
C1_1 C 0.63682(18) 0.3406(7) 0.6063(2) 0.0436(9) Uani 1 1 d . U . . .
C2_1 C 0.6304(2) 0.3346(8) 0.5269(3) 0.0532(11) Uani 1 1 d . U . . .
H2_1 H 0.599803 0.397213 0.491208 0.064 Uiso 1 1 calc R U . . .
C3_1 C 0.6677(2) 0.2393(9) 0.4993(3) 0.0590(11) Uani 1 1 d . U . . .
H3_1 H 0.663065 0.239057 0.445298 0.071 Uiso 1 1 calc R U . . .
C4_1 C 0.71940(19) 0.1464(7) 0.6297(3) 0.0472(10) Uani 1 1 d . U . . .
H4_1 H 0.749801 0.081343 0.664668 0.057 Uiso 1 1 calc R U . . .
C5_1 C 0.7121(2) 0.1440(8) 0.5507(3) 0.0567(11) Uani 1 1 d . U . . .
H5_1 H 0.737400 0.077138 0.531770 0.068 Uiso 1 1 calc R U . . .
C6_1 C 0.68232(17) 0.2438(7) 0.6581(2) 0.0399(8) Uani 1 1 d . U . . .
C7_1 C 0.68777(16) 0.2472(7) 0.7430(2) 0.0381(8) Uani 1 1 d . U . . .
C8_1 C 0.73035(17) 0.1534(7) 0.7990(2) 0.0404(9) Uani 1 1 d . U . . .
H8_1 H 0.758206 0.089753 0.784091 0.049 Uiso 1 1 calc R U . . .
C9_1 C 0.73223(19) 0.1525(7) 0.8765(2) 0.0462(9) Uani 1 1 d . U . . .
H9_1 H 0.761055 0.086998 0.914059 0.055 Uiso 1 1 calc R U . . .
C10_1 C 0.69227(18) 0.2466(8) 0.8987(2) 0.0483(10) Uani 1 1 d . U . . .
H10_1 H 0.693490 0.245717 0.951510 0.058 Uiso 1 1 calc R U . . .
C11_1 C 0.65009(18) 0.3429(7) 0.8432(3) 0.0470(10) Uani 1 1 d . U . . .
H11_1 H 0.622971 0.408016 0.859142 0.056 Uiso 1 1 calc R U . . .
C12_1 C 0.64665(17) 0.3462(7) 0.7650(2) 0.0406(9) Uani 1 1 d . U . . .
C1_2 C 0.6197(3) 0.8221(11) 0.7303(5) 0.0595(13) Uani 0.798(7) 1 d . U P A 1
H1A_2 H 0.633977 0.934843 0.711444 0.071 Uiso 0.798(7) 1 calc R U P A 1
H1AB_2 H 0.651943 0.753111 0.765000 0.071 Uiso 0.798(7) 1 calc R U P A 1
C2_2 C 0.5823(4) 0.8795(13) 0.7751(5) 0.0698(19) Uani 0.798(7) 1 d . U P A 1
H2A_2 H 0.549990 0.945595 0.740654 0.105 Uiso 0.798(7) 1 calc R U P A 1
H2B_2 H 0.602541 0.962318 0.817724 0.105 Uiso 0.798(7) 1 calc R U P A 1
H2C_2 H 0.569822 0.768470 0.796364 0.105 Uiso 0.798(7) 1 calc R U P A 1
O1_2 O 0.5907(3) 0.7037(10) 0.6641(3) 0.0606(12) Uani 0.798(7) 1 d . U P A 1
C3_2 C 0.5604(4) 0.8074(13) 0.5905(5) 0.0720(15) Uani 0.798(7) 1 d . U P A 1
H3A_2 H 0.529270 0.729659 0.558389 0.086 Uiso 0.798(7) 1 calc R U P A 1
H3B_2 H 0.544533 0.924031 0.603827 0.086 Uiso 0.798(7) 1 calc R U P A 1
C4_2 C 0.5944(4) 0.8497(13) 0.5491(5) 0.083(2) Uani 0.798(7) 1 d . U P A 1
H4A_2 H 0.626641 0.918967 0.581970 0.124 Uiso 0.798(7) 1 calc R U P A 1
H4B_2 H 0.574292 0.926546 0.504325 0.124 Uiso 0.798(7) 1 calc R U P A 1
H4C_2 H 0.606945 0.734254 0.531003 0.124 Uiso 0.798(7) 1 calc R U P A 1
C1_12 C 0.6185(12) 0.787(4) 0.7725(19) 0.0590(18) Uiso 0.202(7) 1 d . U P A 2
H1A_12 H 0.645181 0.704719 0.810151 0.071 Uiso 0.202(7) 1 calc R U P A 2
H1AB_12 H 0.636854 0.909198 0.771935 0.071 Uiso 0.202(7) 1 calc R U P A 2
C2_12 C 0.5694(14) 0.813(5) 0.795(2) 0.061(4) Uiso 0.202(7) 1 d . U P A 2
H2A_12 H 0.541466 0.882544 0.754394 0.091 Uiso 0.202(7) 1 calc R U P A 2
H2B_12 H 0.579057 0.883369 0.843841 0.091 Uiso 0.202(7) 1 calc R U P A 2
H2C_12 H 0.554307 0.690990 0.802195 0.091 Uiso 0.202(7) 1 calc R U P A 2
O1_12 O 0.6007(12) 0.696(4) 0.6877(15) 0.0621(17) Uani 0.202(7) 1 d . U P A 2
C3_12 C 0.5726(13) 0.866(4) 0.6438(19) 0.0647(17) Uiso 0.202(7) 1 d . U P A 2
H3A_12 H 0.555990 0.922960 0.680874 0.078 Uiso 0.202(7) 1 calc R U P A 2
H3B_12 H 0.604614 0.946453 0.645834 0.078 Uiso 0.202(7) 1 calc R U P A 2
C4_12 C 0.5351(14) 0.913(5) 0.5740(19) 0.072(4) Uiso 0.202(7) 1 d . U P A 2
H4A_12 H 0.549610 0.876403 0.532149 0.108 Uiso 0.202(7) 1 calc R U P A 2
H4B_12 H 0.529012 1.048278 0.572201 0.108 Uiso 0.202(7) 1 calc R U P A 2
H4C_12 H 0.499896 0.848407 0.567423 0.108 Uiso 0.202(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Al02 2.3793(13) . ?
Al02 O1_12 1.83(3) . ?
Al02 O1_2 1.859(8) . ?
Al02 C1_1 1.953(5) . ?
Al02 C12_1 1.959(5) . ?
C1_1 C2_1 1.399(6) . ?
C1_1 C6_1 1.416(6) . ?
C2_1 C3_1 1.386(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C5_1 1.391(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(6) . ?
C4_1 C6_1 1.396(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.506(5) . ?
C7_1 C8_1 1.397(6) . ?
C7_1 C12_1 1.420(6) . ?
C8_1 C9_1 1.394(6) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.382(7) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.396(7) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.397(6) . ?
C11_1 H11_1 0.9500 . ?
C1_2 O1_2 1.464(10) . ?
C1_2 C2_2 1.493(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
O1_2 C3_2 1.508(10) . ?
C3_2 C4_2 1.347(12) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_12 C2_12 1.44(4) . ?
C1_12 O1_12 1.60(4) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1AB_12 0.9900 . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
O1_12 C3_12 1.50(4) . ?
C3_12 C4_12 1.36(4) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 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
O1_12 Al02 C1_1 116.7(9) . . ?
O1_2 Al02 C1_1 112.3(3) . . ?
O1_12 Al02 C12_1 101.0(8) . . ?
O1_2 Al02 C12_1 114.1(2) . . ?
C1_1 Al02 C12_1 92.01(18) . . ?
O1_12 Al02 Br01 108.8(9) . . ?
O1_2 Al02 Br01 102.0(2) . . ?
C1_1 Al02 Br01 116.73(15) . . ?
C12_1 Al02 Br01 120.27(14) . . ?
C2_1 C1_1 C6_1 118.1(4) . . ?
C2_1 C1_1 Al02 135.1(4) . . ?
C6_1 C1_1 Al02 106.7(3) . . ?
C3_1 C2_1 C1_1 121.3(4) . . ?
C3_1 C2_1 H2_1 119.3 . . ?
C1_1 C2_1 H2_1 119.3 . . ?
C2_1 C3_1 C5_1 119.9(4) . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C5_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C6_1 120.3(4) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C6_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C3_1 120.1(5) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C3_1 C5_1 H5_1 120.0 . . ?
C4_1 C6_1 C1_1 120.2(4) . . ?
C4_1 C6_1 C7_1 122.3(4) . . ?
C1_1 C6_1 C7_1 117.5(4) . . ?
C8_1 C7_1 C12_1 120.2(4) . . ?
C8_1 C7_1 C6_1 122.3(4) . . ?
C12_1 C7_1 C6_1 117.5(4) . . ?
C9_1 C8_1 C7_1 120.4(4) . . ?
C9_1 C8_1 H8_1 119.8 . . ?
C7_1 C8_1 H8_1 119.8 . . ?
C10_1 C9_1 C8_1 120.2(4) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C9_1 C10_1 C11_1 119.7(4) . . ?
C9_1 C10_1 H10_1 120.2 . . ?
C11_1 C10_1 H10_1 120.2 . . ?
C10_1 C11_1 C12_1 121.8(4) . . ?
C10_1 C11_1 H11_1 119.1 . . ?
C12_1 C11_1 H11_1 119.1 . . ?
C11_1 C12_1 C7_1 117.7(4) . . ?
C11_1 C12_1 Al02 135.8(3) . . ?
C7_1 C12_1 Al02 106.3(3) . . ?
O1_2 C1_2 C2_2 111.6(6) . . ?
O1_2 C1_2 H1A_2 109.3 . . ?
C2_2 C1_2 H1A_2 109.3 . . ?
O1_2 C1_2 H1AB_2 109.3 . . ?
C2_2 C1_2 H1AB_2 109.3 . . ?
H1A_2 C1_2 H1AB_2 108.0 . . ?
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 O1_2 C3_2 115.1(7) . . ?
C1_2 O1_2 Al02 122.4(5) . . ?
C3_2 O1_2 Al02 122.4(5) . . ?
C4_2 C3_2 O1_2 111.6(8) . . ?
C4_2 C3_2 H3A_2 109.3 . . ?
O1_2 C3_2 H3A_2 109.3 . . ?
C4_2 C3_2 H3B_2 109.3 . . ?
O1_2 C3_2 H3B_2 109.3 . . ?
H3A_2 C3_2 H3B_2 108.0 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_12 C1_12 O1_12 109(3) . . ?
C2_12 C1_12 H1A_12 109.9 . . ?
O1_12 C1_12 H1A_12 109.9 . . ?
C2_12 C1_12 H1AB_12 109.9 . . ?
O1_12 C1_12 H1AB_12 109.9 . . ?
H1A_12 C1_12 H1AB_12 108.3 . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C3_12 O1_12 C1_12 97(2) . . ?
C3_12 O1_12 Al02 134(2) . . ?
C1_12 O1_12 Al02 124.3(19) . . ?
C4_12 C3_12 O1_12 140(3) . . ?
C4_12 C3_12 H3A_12 102.0 . . ?
O1_12 C3_12 H3A_12 102.0 . . ?
C4_12 C3_12 H3B_12 102.0 . . ?
O1_12 C3_12 H3B_12 102.0 . . ?
H3A_12 C3_12 H3B_12 104.8 . . ?
C3_12 C4_12 H4A_12 109.5 . . ?
C3_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C3_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?

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
C6_1 C1_1 C2_1 C3_1 -0.9(8) . . . . ?
Al02 C1_1 C2_1 C3_1 -176.7(5) . . . . ?
C1_1 C2_1 C3_1 C5_1 1.3(9) . . . . ?
C6_1 C4_1 C5_1 C3_1 0.2(9) . . . . ?
C2_1 C3_1 C5_1 C4_1 -0.9(9) . . . . ?
C5_1 C4_1 C6_1 C1_1 0.2(8) . . . . ?
C5_1 C4_1 C6_1 C7_1 178.7(5) . . . . ?
C2_1 C1_1 C6_1 C4_1 0.2(7) . . . . ?
Al02 C1_1 C6_1 C4_1 177.1(4) . . . . ?
C2_1 C1_1 C6_1 C7_1 -178.4(5) . . . . ?
Al02 C1_1 C6_1 C7_1 -1.5(5) . . . . ?
C4_1 C6_1 C7_1 C8_1 0.1(7) . . . . ?
C1_1 C6_1 C7_1 C8_1 178.7(4) . . . . ?
C4_1 C6_1 C7_1 C12_1 -178.1(5) . . . . ?
C1_1 C6_1 C7_1 C12_1 0.4(6) . . . . ?
C12_1 C7_1 C8_1 C9_1 1.4(7) . . . . ?
C6_1 C7_1 C8_1 C9_1 -176.8(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.8(7) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.2(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.5(8) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.1(7) . . . . ?
C10_1 C11_1 C12_1 Al02 175.0(4) . . . . ?
C8_1 C7_1 C12_1 C11_1 -1.0(7) . . . . ?
C6_1 C7_1 C12_1 C11_1 177.2(4) . . . . ?
C8_1 C7_1 C12_1 Al02 -177.4(4) . . . . ?
C6_1 C7_1 C12_1 Al02 0.9(5) . . . . ?
C2_2 C1_2 O1_2 C3_2 87.2(9) . . . . ?
C2_2 C1_2 O1_2 Al02 -95.9(7) . . . . ?
C1_1 Al02 O1_2 C1_2 -110.2(6) . . . . ?
C12_1 Al02 O1_2 C1_2 -7.2(7) . . . . ?
Br01 Al02 O1_2 C1_2 124.1(5) . . . . ?
C1_1 Al02 O1_2 C3_2 66.6(7) . . . . ?
C12_1 Al02 O1_2 C3_2 169.6(6) . . . . ?
Br01 Al02 O1_2 C3_2 -59.1(6) . . . . ?
C1_2 O1_2 C3_2 C4_2 85.2(9) . . . . ?
Al02 O1_2 C3_2 C4_2 -91.8(8) . . . . ?
C2_12 C1_12 O1_12 C3_12 72(3) . . . . ?
C2_12 C1_12 O1_12 Al02 -87(3) . . . . ?
C1_1 Al02 O1_12 C3_12 85(3) . . . . ?
C12_1 Al02 O1_12 C3_12 -177(3) . . . . ?
Br01 Al02 O1_12 C3_12 -50(3) . . . . ?
C1_1 Al02 O1_12 C1_12 -125(2) . . . . ?
C12_1 Al02 O1_12 C1_12 -27(2) . . . . ?
Br01 Al02 O1_12 C1_12 100(2) . . . . ?
C1_12 O1_12 C3_12 C4_12 -161(4) . . . . ?
Al02 O1_12 C3_12 C4_12 -5(6) . . . . ?

_refine_diff_density_max         1.455
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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 2088756'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 Al Br O P'
_chemical_formula_sum            'C18 H23 Al Br O P'
_chemical_formula_weight         393.22

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.254(2)
_cell_length_b                   23.994(7)
_cell_length_c                   19.369(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.014(8)
_cell_angle_gamma                90
_cell_volume                     3752.1(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6391
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.60


_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       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    2.323
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4608
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.1340
1.00 1.00 1.00 0.1550
1.00 -1.00 1.00 0.1390
-1.00 -1.00 0.00 0.1460
1.00 1.00 0.00 0.2130
0.00 0.00 1.00 0.0580
0.00 0.00 -1.00 0.0740
-1.00 0.00 -1.00 0.1290
1.00 -1.00 0.00 0.1760
-1.00 1.00 0.00 0.1690
1.00 1.00 -1.00 0.1870
-1.00 -1.00 1.00 0.1310
0.00 -1.00 0.00 0.0720
0.00 1.00 0.00 0.0770
1.00 0.00 -1.00 0.1750
0.00 -1.00 -1.00 0.0680
0.00 1.00 1.00 0.0620
-1.00 0.00 1.00 0.1390
0.00 1.00 -1.00 0.0790
0.00 -1.00 1.00 0.0630

_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 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            24146
_diffrn_reflns_av_unetI/netI     0.1591
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7620
_reflns_number_gt                4405
_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)+(0.0199P)²+5.6030P] 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         7620
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
C00P C 0.2007(9) 0.5084(3) 0.3542(3) 0.0326(17) Uani 1 1 d . . . . .
H00A H 0.080736 0.501067 0.348933 0.039 Uiso 1 1 calc R U . . .
H00B H 0.228628 0.503619 0.307234 0.039 Uiso 1 1 calc R U . . .
C00T C 0.1278(8) 0.6210(3) 0.2469(3) 0.0306(16) Uani 1 1 d . . . . .
H00C H 0.054976 0.648498 0.218570 0.046 Uiso 1 1 calc R U . . .
H00D H 0.099154 0.583623 0.227877 0.046 Uiso 1 1 calc R U . . .
H00E H 0.243259 0.629269 0.245271 0.046 Uiso 1 1 calc R U . . .
C00W C 0.1065(8) 0.6235(3) 0.3222(3) 0.0314(16) Uani 1 1 d . . . . .
H00F H -0.009353 0.613617 0.323258 0.038 Uiso 1 1 calc R U . . .
H00G H 0.124764 0.662441 0.339126 0.038 Uiso 1 1 calc R U . . .
C011 C 0.1976(9) 0.5865(3) 0.4683(3) 0.0310(16) Uani 1 1 d . . . . .
H01A H 0.075985 0.587287 0.464048 0.037 Uiso 1 1 calc R U . . .
H01B H 0.241508 0.553875 0.497468 0.037 Uiso 1 1 calc R U . . .
C016 C 0.2971(9) 0.4656(3) 0.4049(3) 0.0398(18) Uani 1 1 d . . . . .
H01C H 0.273295 0.428117 0.385347 0.060 Uiso 1 1 calc R U . . .
H01D H 0.264047 0.468130 0.450518 0.060 Uiso 1 1 calc R U . . .
H01E H 0.416063 0.473118 0.411340 0.060 Uiso 1 1 calc R U . . .
C017 C 0.2719(9) 0.6394(3) 0.5053(3) 0.043(2) Uani 1 1 d . . . . .
H01F H 0.249580 0.640616 0.553053 0.064 Uiso 1 1 calc R U . . .
H01G H 0.222252 0.672009 0.478625 0.064 Uiso 1 1 calc R U . . .
H01H H 0.391867 0.639537 0.508166 0.064 Uiso 1 1 calc R U . . .
Al1_1 Al 0.0972(2) 0.89704(7) 0.34450(8) 0.0163(4) Uani 1 1 d . . . . .
Br1_1 Br 0.19350(8) 0.98813(3) 0.33867(3) 0.0305(2) Uani 1 1 d . . . . .
C1_1 C 0.2409(7) 0.8501(2) 0.4145(3) 0.0183(13) Uani 1 1 d . . . . .
C3_1 C 0.2332(7) 0.8037(2) 0.2988(3) 0.0174(13) Uani 1 1 d . . . . .
C4_1 C 0.1274(7) 0.8468(2) 0.2684(3) 0.0169(13) Uani 1 1 d . . . . .
C5_1 C 0.0680(7) 0.8468(3) 0.1952(3) 0.0219(14) Uani 1 1 d . . . . .
H5_1 H -0.003254 0.875860 0.173772 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.1128(8) 0.8047(3) 0.1537(3) 0.0308(17) Uani 1 1 d . . . . .
H6_1 H 0.070601 0.804597 0.104122 0.037 Uiso 1 1 calc R U . . .
C7_1 C 0.2182(9) 0.7630(3) 0.1843(3) 0.0327(17) Uani 1 1 d . . . . .
H7_1 H 0.249558 0.734593 0.155530 0.039 Uiso 1 1 calc R U . . .
C8_1 C 0.2788(8) 0.7619(3) 0.2561(3) 0.0241(15) Uani 1 1 d . . . . .
H8_1 H 0.351367 0.732905 0.276594 0.029 Uiso 1 1 calc R U . . .
C9_1 C 0.4155(8) 0.7682(3) 0.4127(3) 0.0266(15) Uani 1 1 d . . . . .
H9_1 H 0.453261 0.738762 0.387228 0.032 Uiso 1 1 calc R U . . .
C10_1 C 0.4758(8) 0.7734(3) 0.4852(3) 0.0315(17) Uani 1 1 d . . . . .
H10_1 H 0.556663 0.747947 0.508984 0.038 Uiso 1 1 calc R U . . .
C11_1 C 0.4189(8) 0.8149(3) 0.5221(3) 0.0324(18) Uani 1 1 d . . . . .
H11_1 H 0.458507 0.817772 0.571642 0.039 Uiso 1 1 calc R U . . .
C12_1 C 0.3026(7) 0.8534(3) 0.4873(3) 0.0259(15) Uani 1 1 d . . . . .
H12_1 H 0.264953 0.882239 0.513583 0.031 Uiso 1 1 calc R U . . .
C13_1 C -0.4170(8) 0.8722(3) 0.2859(3) 0.0293(16) Uani 1 1 d . . . . .
H13A_1 H -0.397530 0.833076 0.301554 0.035 Uiso 1 1 calc R U . . .
H13B_1 H -0.534695 0.880826 0.284991 0.035 Uiso 1 1 calc R U . . .
C14_1 C -0.3888(9) 0.8768(3) 0.2113(3) 0.0363(18) Uani 1 1 d . . . . .
H14A_1 H -0.464901 0.851685 0.180324 0.054 Uiso 1 1 calc R U . . .
H14B_1 H -0.274260 0.866373 0.210689 0.054 Uiso 1 1 calc R U . . .
H14C_1 H -0.408870 0.915219 0.194613 0.054 Uiso 1 1 calc R U . . .
C15_1 C -0.3425(8) 0.9014(3) 0.4331(3) 0.0332(17) Uani 1 1 d . . . . .
H15A_1 H -0.441649 0.923416 0.437028 0.040 Uiso 1 1 calc R U . . .
H15B_1 H -0.372474 0.861508 0.433826 0.040 Uiso 1 1 calc R U . . .
C16_1 C -0.2055(9) 0.9136(3) 0.4976(3) 0.047(2) Uani 1 1 d . . . . .
H16A_1 H -0.239942 0.900627 0.540271 0.071 Uiso 1 1 calc R U . . .
H16B_1 H -0.184685 0.953833 0.500991 0.071 Uiso 1 1 calc R U . . .
H16C_1 H -0.103966 0.894199 0.492745 0.071 Uiso 1 1 calc R U . . .
C17_1 C -0.3378(9) 0.9864(3) 0.3237(3) 0.0334(17) Uani 1 1 d . . . . .
H17A_1 H -0.292730 0.994096 0.281140 0.040 Uiso 1 1 calc R U . . .
H17B_1 H -0.459629 0.990614 0.310517 0.040 Uiso 1 1 calc R U . . .
C18_1 C -0.2688(9) 1.0297(3) 0.3803(3) 0.0376(18) Uani 1 1 d . . . . .
H18A_1 H -0.301104 1.067105 0.362271 0.056 Uiso 1 1 calc R U . . .
H18B_1 H -0.147771 1.026971 0.392299 0.056 Uiso 1 1 calc R U . . .
H18C_1 H -0.313551 1.022679 0.422575 0.056 Uiso 1 1 calc R U . . .
C2_1 C 0.2991(7) 0.8065(2) 0.3775(3) 0.0195(14) Uani 1 1 d . . . . .
P1_1 P -0.2905(2) 0.91657(7) 0.35052(8) 0.0221(4) Uani 1 1 d . . . . .
O1_1 O -0.1075(5) 0.90444(18) 0.35550(19) 0.0264(10) Uani 1 1 d . . . . .
Al1_2 Al 0.6192(2) 0.60541(7) 0.36523(8) 0.0174(4) Uani 1 1 d . . . . .
P1_2 P 0.2423(2) 0.57878(7) 0.38238(7) 0.0204(4) Uani 1 1 d . . . . .
Br1_2 Br 0.73854(8) 0.51602(3) 0.37138(3) 0.02648(19) Uani 1 1 d . . . . .
C2_2 C 0.7989(7) 0.7026(2) 0.3777(3) 0.0180(13) Uani 1 1 d . . . . .
C3_2 C 0.7341(7) 0.6935(2) 0.2995(3) 0.0159(13) Uani 1 1 d . . . . .
C4_2 C 0.6304(7) 0.6469(2) 0.2795(3) 0.0186(13) Uani 1 1 d . . . . .
C5_2 C 0.5719(7) 0.6382(3) 0.2069(3) 0.0230(14) Uani 1 1 d . . . . .
H5_2 H 0.503114 0.606917 0.191668 0.028 Uiso 1 1 calc R U . . .
C6_2 C 0.6123(8) 0.6742(3) 0.1568(3) 0.0241(15) Uani 1 1 d . . . . .
H6_2 H 0.569217 0.667872 0.108003 0.029 Uiso 1 1 calc R U . . .
C7_2 C 0.7150(8) 0.7194(3) 0.1779(3) 0.0255(15) Uani 1 1 d . . . . .
H7_2 H 0.742977 0.743661 0.143438 0.031 Uiso 1 1 calc R U . . .
C8_2 C 0.7774(7) 0.7295(3) 0.2488(3) 0.0208(14) Uani 1 1 d . . . . .
H8_2 H 0.848640 0.760334 0.263153 0.025 Uiso 1 1 calc R U . . .
C9_2 C 0.8969(7) 0.7482(3) 0.4047(3) 0.0227(14) Uani 1 1 d . . . . .
H9_2 H 0.925498 0.775394 0.373595 0.027 Uiso 1 1 calc R U . . .
C10_2 C 0.9526(8) 0.7539(3) 0.4771(3) 0.0282(16) Uani 1 1 d . . . . .
H10_2 H 1.021003 0.784598 0.495144 0.034 Uiso 1 1 calc R U . . .
C11_2 C 0.9098(8) 0.7154(3) 0.5230(3) 0.0236(15) Uani 1 1 d . . . . .
H11_2 H 0.944844 0.720088 0.572530 0.028 Uiso 1 1 calc R U . . .
C12_2 C 0.8148(8) 0.6699(3) 0.4956(3) 0.0255(15) Uani 1 1 d . . . . .
H12_2 H 0.788559 0.642998 0.527507 0.031 Uiso 1 1 calc R U . . .
C1_2 C 0.7559(7) 0.6616(2) 0.4236(3) 0.0187(14) Uani 1 1 d . . . . .
O1_2 O 0.4230(5) 0.59328(17) 0.38453(19) 0.0238(10) 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
C00P C016 1.525(9) . ?
C00P P1_2 1.786(7) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00T C00W 1.507(8) . ?
C00T H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00W P1_2 1.795(6) . ?
C00W H00F 0.9900 . ?
C00W H00G 0.9900 . ?
C011 C017 1.521(9) . ?
C011 P1_2 1.788(6) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
Al1_1 O1_1 1.756(4) . ?
Al1_1 C4_1 1.960(5) . ?
Al1_1 C1_1 1.961(6) . ?
Al1_1 Br1_1 2.3365(19) . ?
C1_1 C12_1 1.398(7) . ?
C1_1 C2_1 1.408(8) . ?
C3_1 C8_1 1.400(8) . ?
C3_1 C4_1 1.402(8) . ?
C3_1 C2_1 1.509(7) . ?
C4_1 C5_1 1.401(7) . ?
C5_1 C6_1 1.389(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.376(9) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.376(8) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.395(8) . ?
C9_1 C2_1 1.400(8) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.366(9) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.399(9) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.514(7) . ?
C13_1 P1_1 1.802(6) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C16_1 1.528(9) . ?
C15_1 P1_1 1.778(6) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 C18_1 1.531(9) . ?
C17_1 P1_1 1.773(7) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
P1_1 O1_1 1.521(4) . ?
Al1_2 O1_2 1.761(4) . ?
Al1_2 C4_2 1.955(5) . ?
Al1_2 C1_2 1.959(6) . ?
Al1_2 Br1_2 2.353(2) . ?
P1_2 O1_2 1.524(4) . ?
C2_2 C9_2 1.396(8) . ?
C2_2 C1_2 1.420(7) . ?
C2_2 C3_2 1.514(7) . ?
C3_2 C8_2 1.407(7) . ?
C3_2 C4_2 1.414(8) . ?
C4_2 C5_2 1.403(7) . ?
C5_2 C6_2 1.392(8) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.384(9) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.385(7) . ?
C7_2 H7_2 0.9500 . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.387(7) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.377(8) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.384(8) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C1_2 1.392(7) . ?
C12_2 H12_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C016 C00P P1_2 113.5(5) . . ?
C016 C00P H00A 108.9 . . ?
P1_2 C00P H00A 108.9 . . ?
C016 C00P H00B 108.9 . . ?
P1_2 C00P H00B 108.9 . . ?
H00A C00P H00B 107.7 . . ?
C00W C00T H00C 109.5 . . ?
C00W C00T H00D 109.5 . . ?
H00C C00T H00D 109.5 . . ?
C00W C00T H00E 109.5 . . ?
H00C C00T H00E 109.5 . . ?
H00D C00T H00E 109.5 . . ?
C00T C00W P1_2 114.9(5) . . ?
C00T C00W H00F 108.5 . . ?
P1_2 C00W H00F 108.5 . . ?
C00T C00W H00G 108.5 . . ?
P1_2 C00W H00G 108.5 . . ?
H00F C00W H00G 107.5 . . ?
C017 C011 P1_2 112.6(4) . . ?
C017 C011 H01A 109.1 . . ?
P1_2 C011 H01A 109.1 . . ?
C017 C011 H01B 109.1 . . ?
P1_2 C011 H01B 109.1 . . ?
H01A C011 H01B 107.8 . . ?
C00P C016 H01C 109.5 . . ?
C00P C016 H01D 109.5 . . ?
H01C C016 H01D 109.5 . . ?
C00P C016 H01E 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C011 C017 H01F 109.5 . . ?
C011 C017 H01G 109.5 . . ?
H01F C017 H01G 109.5 . . ?
C011 C017 H01H 109.5 . . ?
H01F C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
O1_1 Al1_1 C4_1 115.5(2) . . ?
O1_1 Al1_1 C1_1 115.7(2) . . ?
C4_1 Al1_1 C1_1 90.7(2) . . ?
O1_1 Al1_1 Br1_1 104.89(16) . . ?
C4_1 Al1_1 Br1_1 116.20(18) . . ?
C1_1 Al1_1 Br1_1 114.08(18) . . ?
C12_1 C1_1 C2_1 117.6(6) . . ?
C12_1 C1_1 Al1_1 134.9(5) . . ?
C2_1 C1_1 Al1_1 107.2(4) . . ?
C8_1 C3_1 C4_1 120.0(5) . . ?
C8_1 C3_1 C2_1 123.0(5) . . ?
C4_1 C3_1 C2_1 116.9(5) . . ?
C5_1 C4_1 C3_1 118.8(5) . . ?
C5_1 C4_1 Al1_1 133.5(5) . . ?
C3_1 C4_1 Al1_1 107.7(4) . . ?
C6_1 C5_1 C4_1 120.5(6) . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C7_1 C6_1 C5_1 120.0(6) . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C6_1 C7_1 C8_1 120.9(6) . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C8_1 C7_1 H7_1 119.5 . . ?
C7_1 C8_1 C3_1 119.9(6) . . ?
C7_1 C8_1 H8_1 120.1 . . ?
C3_1 C8_1 H8_1 120.1 . . ?
C10_1 C9_1 C2_1 119.8(6) . . ?
C10_1 C9_1 H9_1 120.1 . . ?
C2_1 C9_1 H9_1 120.1 . . ?
C11_1 C10_1 C9_1 120.2(6) . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C10_1 C11_1 C12_1 120.3(6) . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C1_1 121.2(6) . . ?
C11_1 C12_1 H12_1 119.4 . . ?
C1_1 C12_1 H12_1 119.4 . . ?
C14_1 C13_1 P1_1 116.0(5) . . ?
C14_1 C13_1 H13A_1 108.3 . . ?
P1_1 C13_1 H13A_1 108.3 . . ?
C14_1 C13_1 H13B_1 108.3 . . ?
P1_1 C13_1 H13B_1 108.3 . . ?
H13A_1 C13_1 H13B_1 107.4 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_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 P1_1 114.8(5) . . ?
C16_1 C15_1 H15A_1 108.6 . . ?
P1_1 C15_1 H15A_1 108.6 . . ?
C16_1 C15_1 H15B_1 108.6 . . ?
P1_1 C15_1 H15B_1 108.6 . . ?
H15A_1 C15_1 H15B_1 107.5 . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C18_1 C17_1 P1_1 113.9(5) . . ?
C18_1 C17_1 H17A_1 108.8 . . ?
P1_1 C17_1 H17A_1 108.8 . . ?
C18_1 C17_1 H17B_1 108.8 . . ?
P1_1 C17_1 H17B_1 108.8 . . ?
H17A_1 C17_1 H17B_1 107.7 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C17_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C9_1 C2_1 C1_1 120.8(5) . . ?
C9_1 C2_1 C3_1 121.9(5) . . ?
C1_1 C2_1 C3_1 117.3(5) . . ?
O1_1 P1_1 C17_1 110.8(3) . . ?
O1_1 P1_1 C15_1 109.0(3) . . ?
C17_1 P1_1 C15_1 112.1(3) . . ?
O1_1 P1_1 C13_1 110.8(3) . . ?
C17_1 P1_1 C13_1 107.1(3) . . ?
C15_1 P1_1 C13_1 106.9(3) . . ?
P1_1 O1_1 Al1_1 168.4(3) . . ?
O1_2 Al1_2 C4_2 118.2(2) . . ?
O1_2 Al1_2 C1_2 115.8(2) . . ?
C4_2 Al1_2 C1_2 91.0(2) . . ?
O1_2 Al1_2 Br1_2 103.44(16) . . ?
C4_2 Al1_2 Br1_2 114.44(18) . . ?
C1_2 Al1_2 Br1_2 114.43(19) . . ?
O1_2 P1_2 C00P 110.4(3) . . ?
O1_2 P1_2 C011 110.0(3) . . ?
C00P P1_2 C011 108.6(3) . . ?
O1_2 P1_2 C00W 110.9(3) . . ?
C00P P1_2 C00W 108.2(3) . . ?
C011 P1_2 C00W 108.6(3) . . ?
C9_2 C2_2 C1_2 120.7(5) . . ?
C9_2 C2_2 C3_2 123.0(5) . . ?
C1_2 C2_2 C3_2 116.4(5) . . ?
C8_2 C3_2 C4_2 121.4(5) . . ?
C8_2 C3_2 C2_2 121.4(5) . . ?
C4_2 C3_2 C2_2 117.2(5) . . ?
C5_2 C4_2 C3_2 117.1(5) . . ?
C5_2 C4_2 Al1_2 135.1(5) . . ?
C3_2 C4_2 Al1_2 107.6(4) . . ?
C6_2 C5_2 C4_2 121.6(6) . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C7_2 C6_2 C5_2 120.1(5) . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 C7_2 C8_2 120.6(5) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C8_2 C7_2 H7_2 119.7 . . ?
C7_2 C8_2 C3_2 119.2(6) . . ?
C7_2 C8_2 H8_2 120.4 . . ?
C3_2 C8_2 H8_2 120.4 . . ?
C10_2 C9_2 C2_2 119.9(5) . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C2_2 C9_2 H9_2 120.0 . . ?
C11_2 C10_2 C9_2 120.7(6) . . ?
C11_2 C10_2 H10_2 119.6 . . ?
C9_2 C10_2 H10_2 119.6 . . ?
C10_2 C11_2 C12_2 118.8(5) . . ?
C10_2 C11_2 H11_2 120.6 . . ?
C12_2 C11_2 H11_2 120.6 . . ?
C11_2 C12_2 C1_2 123.3(5) . . ?
C11_2 C12_2 H12_2 118.4 . . ?
C1_2 C12_2 H12_2 118.4 . . ?
C12_2 C1_2 C2_2 116.5(5) . . ?
C12_2 C1_2 Al1_2 135.7(4) . . ?
C2_2 C1_2 Al1_2 107.8(4) . . ?
P1_2 O1_2 Al1_2 166.0(3) . . ?

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
C8_1 C3_1 C4_1 C5_1 0.5(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 177.8(5) . . . . ?
C8_1 C3_1 C4_1 Al1_1 -178.9(4) . . . . ?
C2_1 C3_1 C4_1 Al1_1 -1.6(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.3(9) . . . . ?
Al1_1 C4_1 C5_1 C6_1 179.5(5) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.1(9) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.9(10) . . . . ?
C6_1 C7_1 C8_1 C3_1 0.0(9) . . . . ?
C4_1 C3_1 C8_1 C7_1 -0.7(9) . . . . ?
C2_1 C3_1 C8_1 C7_1 -177.7(5) . . . . ?
C2_1 C9_1 C10_1 C11_1 1.4(9) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.4(10) . . . . ?
C10_1 C11_1 C12_1 C1_1 0.5(9) . . . . ?
C2_1 C1_1 C12_1 C11_1 0.4(9) . . . . ?
Al1_1 C1_1 C12_1 C11_1 -173.4(5) . . . . ?
C10_1 C9_1 C2_1 C1_1 -0.5(9) . . . . ?
C10_1 C9_1 C2_1 C3_1 178.4(5) . . . . ?
C12_1 C1_1 C2_1 C9_1 -0.4(9) . . . . ?
Al1_1 C1_1 C2_1 C9_1 175.0(5) . . . . ?
C12_1 C1_1 C2_1 C3_1 -179.3(5) . . . . ?
Al1_1 C1_1 C2_1 C3_1 -4.0(6) . . . . ?
C8_1 C3_1 C2_1 C9_1 2.2(9) . . . . ?
C4_1 C3_1 C2_1 C9_1 -175.0(5) . . . . ?
C8_1 C3_1 C2_1 C1_1 -178.9(5) . . . . ?
C4_1 C3_1 C2_1 C1_1 4.0(8) . . . . ?
C18_1 C17_1 P1_1 O1_1 -71.2(5) . . . . ?
C18_1 C17_1 P1_1 C15_1 50.9(6) . . . . ?
C18_1 C17_1 P1_1 C13_1 167.8(5) . . . . ?
C16_1 C15_1 P1_1 O1_1 34.4(6) . . . . ?
C16_1 C15_1 P1_1 C17_1 -88.7(6) . . . . ?
C16_1 C15_1 P1_1 C13_1 154.2(5) . . . . ?
C14_1 C13_1 P1_1 O1_1 -59.3(6) . . . . ?
C14_1 C13_1 P1_1 C17_1 61.6(6) . . . . ?
C14_1 C13_1 P1_1 C15_1 -178.0(5) . . . . ?
C17_1 P1_1 O1_1 Al1_1 -46.9(16) . . . . ?
C15_1 P1_1 O1_1 Al1_1 -170.8(15) . . . . ?
C13_1 P1_1 O1_1 Al1_1 71.8(16) . . . . ?
C4_1 Al1_1 O1_1 P1_1 -67.0(16) . . . . ?
C1_1 Al1_1 O1_1 P1_1 -171.2(15) . . . . ?
Br1_1 Al1_1 O1_1 P1_1 62.2(15) . . . . ?
C016 C00P P1_2 O1_2 63.8(5) . . . . ?
C016 C00P P1_2 C011 -56.9(6) . . . . ?
C016 C00P P1_2 C00W -174.7(5) . . . . ?
C017 C011 P1_2 O1_2 43.4(6) . . . . ?
C017 C011 P1_2 C00P 164.3(5) . . . . ?
C017 C011 P1_2 C00W -78.2(6) . . . . ?
C00T C00W P1_2 O1_2 59.9(5) . . . . ?
C00T C00W P1_2 C00P -61.4(6) . . . . ?
C00T C00W P1_2 C011 -179.2(5) . . . . ?
C9_2 C2_2 C3_2 C8_2 3.5(9) . . . . ?
C1_2 C2_2 C3_2 C8_2 -175.9(5) . . . . ?
C9_2 C2_2 C3_2 C4_2 -177.4(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 3.2(8) . . . . ?
C8_2 C3_2 C4_2 C5_2 -0.3(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 -179.4(5) . . . . ?
C8_2 C3_2 C4_2 Al1_2 175.1(4) . . . . ?
C2_2 C3_2 C4_2 Al1_2 -4.0(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.8(9) . . . . ?
Al1_2 C4_2 C5_2 C6_2 -174.6(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 1.3(9) . . . . ?
C5_2 C6_2 C7_2 C8_2 -0.6(9) . . . . ?
C6_2 C7_2 C8_2 C3_2 -0.5(9) . . . . ?
C4_2 C3_2 C8_2 C7_2 1.0(9) . . . . ?
C2_2 C3_2 C8_2 C7_2 180.0(5) . . . . ?
C1_2 C2_2 C9_2 C10_2 -0.3(9) . . . . ?
C3_2 C2_2 C9_2 C10_2 -179.7(6) . . . . ?
C2_2 C9_2 C10_2 C11_2 -1.2(10) . . . . ?
C9_2 C10_2 C11_2 C12_2 2.2(10) . . . . ?
C10_2 C11_2 C12_2 C1_2 -1.8(10) . . . . ?
C11_2 C12_2 C1_2 C2_2 0.4(9) . . . . ?
C11_2 C12_2 C1_2 Al1_2 -178.8(5) . . . . ?
C9_2 C2_2 C1_2 C12_2 0.7(9) . . . . ?
C3_2 C2_2 C1_2 C12_2 -179.8(5) . . . . ?
C9_2 C2_2 C1_2 Al1_2 -179.9(5) . . . . ?
C3_2 C2_2 C1_2 Al1_2 -0.5(6) . . . . ?
C00P P1_2 O1_2 Al1_2 57.8(13) . . . . ?
C011 P1_2 O1_2 Al1_2 177.6(12) . . . . ?
C00W P1_2 O1_2 Al1_2 -62.2(13) . . . . ?
C4_2 Al1_2 O1_2 P1_2 46.3(13) . . . . ?
C1_2 Al1_2 O1_2 P1_2 152.6(12) . . . . ?
Br1_2 Al1_2 O1_2 P1_2 -81.3(12) . . . . ?

_refine_diff_density_max         1.750
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_AlHo160_a
_database_code_depnum_ccdc_archive 'CCDC 2088757'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Al2'
_chemical_formula_sum            'C32 H34 Al2'
_chemical_formula_weight         472.55

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

_space_group_crystal_system      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                   8.6539(19)
_cell_length_b                   8.928(2)
_cell_length_c                   8.996(4)
_cell_angle_alpha                81.732(8)
_cell_angle_beta                 72.45(3)
_cell_angle_gamma                83.028(9)
_cell_volume                     653.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      2.31
_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 (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.866
_exptl_crystal_size_mid          0.576
_exptl_crystal_size_min          0.382
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.4090
-1.00 0.00 0.00 0.3090
1.00 0.00 0.00 0.3420
-1.00 0.00 -1.00 0.2510
1.00 0.00 1.00 0.2660
0.00 0.00 1.00 0.4020
0.00 0.00 -1.00 0.3480
-1.00 1.00 -1.00 0.2700
1.00 -1.00 1.00 0.2570
-1.00 1.00 0.00 0.2390
1.00 -1.00 0.00 0.3370
-1.00 1.00 1.00 0.3110
1.00 -1.00 -1.00 0.3740
0.00 1.00 -1.00 0.3150
0.00 -1.00 1.00 0.3600
-1.00 -1.00 1.00 0.4320
0.00 -1.00 0.00 0.1910
0.00 1.00 0.00 0.1890
0.00 -1.00 -1.00 0.3180
0.00 1.00 1.00 0.3050
-1.00 -1.00 0.00 0.3140
1.00 1.00 0.00 0.3530
-1.00 -1.00 -1.00 0.2230
1.00 1.00 1.00 0.3020

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5089
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2641
_reflns_number_gt                2464
_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)+(0.0387P)²+0.2911P] 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         2641
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.60659(14) 0.70820(13) 0.26949(13) 0.0133(2) Uani 1 1 d . . . . .
Al1_1 Al 0.42959(4) 0.62551(4) 0.44511(4) 0.01082(11) Uani 1 1 d . . . . .
C2_1 C 0.67695(14) 0.59855(13) 0.16481(13) 0.0134(2) Uani 1 1 d . . . . .
C3_1 C 0.59634(14) 0.45411(13) 0.19686(13) 0.0128(2) Uani 1 1 d . . . . .
C4_1 C 0.48717(14) 0.41671(13) 0.34956(13) 0.0124(2) Uani 1 1 d . . . . .
C5_1 C 0.39121(14) 0.29422(13) 0.36736(14) 0.0149(2) Uani 1 1 d . . . . .
H5_1 H 0.3131 0.2704 0.4655 0.018 Uiso 1 1 calc R U . . .
C6_1 C 0.40718(16) 0.20770(14) 0.24646(14) 0.0185(3) Uani 1 1 d . . . . .
H6_1 H 0.3408 0.1262 0.2621 0.022 Uiso 1 1 calc R U . . .
C7_1 C 0.52081(16) 0.24098(14) 0.10254(14) 0.0198(3) Uani 1 1 d . . . . .
H7_1 H 0.5356 0.1793 0.0208 0.024 Uiso 1 1 calc R U . . .
C8_1 C 0.61283(15) 0.36391(14) 0.07755(14) 0.0174(3) Uani 1 1 d . . . . .
H8_1 H 0.6883 0.3871 -0.0223 0.021 Uiso 1 1 calc R U . . .
C9_1 C 0.81052(15) 0.62916(14) 0.03414(14) 0.0180(3) Uani 1 1 d . . . . .
H9_1 H 0.8580 0.5538 -0.0345 0.022 Uiso 1 1 calc R U . . .
C10_1 C 0.87354(16) 0.76967(15) 0.00480(15) 0.0223(3) Uani 1 1 d . . . . .
H10_1 H 0.9647 0.7900 -0.0836 0.027 Uiso 1 1 calc R U . . .
C11_1 C 0.80389(16) 0.88055(15) 0.10403(15) 0.0222(3) Uani 1 1 d . . . . .
H11_1 H 0.8455 0.9775 0.0824 0.027 Uiso 1 1 calc R U . . .
C12_1 C 0.67281(15) 0.84902(14) 0.23535(14) 0.0178(3) Uani 1 1 d . . . . .
H12_1 H 0.6270 0.9250 0.3037 0.021 Uiso 1 1 calc R U . . .
C13_1 C 0.20272(14) 0.71634(13) 0.49813(13) 0.0138(2) Uani 1 1 d . . . . .
C14_1 C 0.08272(14) 0.61342(14) 0.61670(14) 0.0182(3) Uani 1 1 d . . . . .
H14A_1 H -0.0281 0.6618 0.6329 0.027 Uiso 1 1 calc R U . . .
H14B_1 H 0.1092 0.5970 0.7167 0.027 Uiso 1 1 calc R U . . .
H14C_1 H 0.0902 0.5156 0.5765 0.027 Uiso 1 1 calc R U . . .
C15_1 C 0.15239(16) 0.75240(16) 0.34611(15) 0.0221(3) Uani 1 1 d . . . . .
H15A_1 H 0.1564 0.6580 0.3009 0.033 Uiso 1 1 calc R U . . .
H15B_1 H 0.2272 0.8206 0.2710 0.033 Uiso 1 1 calc R U . . .
H15C_1 H 0.0415 0.8016 0.3695 0.033 Uiso 1 1 calc R U . . .
C16_1 C 0.19762(16) 0.86448(14) 0.56826(15) 0.0216(3) Uani 1 1 d . . . . .
H16A_1 H 0.0871 0.9144 0.5913 0.032 Uiso 1 1 calc R U . . .
H16B_1 H 0.2730 0.9320 0.4929 0.032 Uiso 1 1 calc R U . . .
H16C_1 H 0.2295 0.8416 0.6653 0.032 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1_1 0.0124(5) 0.0162(5) 0.0109(5) -0.0003(4) -0.0036(4) -0.0005(4)
Al1_1 0.00982(18) 0.01267(18) 0.00900(17) -0.00165(12) -0.00125(13)
-0.00049(12)
C2_1 0.0125(6) 0.0167(6) 0.0109(5) -0.0001(4) -0.0044(4) 0.0002(4)
C3_1 0.0118(5) 0.0147(5) 0.0116(5) -0.0012(4) -0.0043(4) 0.0025(4)
C4_1 0.0118(5) 0.0141(5) 0.0115(5) -0.0023(4) -0.0042(4) 0.0008(4)
C5_1 0.0141(6) 0.0166(6) 0.0144(5) -0.0001(4) -0.0055(4) -0.0012(4)
C6_1 0.0247(7) 0.0150(6) 0.0198(6) -0.0009(5) -0.0121(5) -0.0035(5)
C7_1 0.0305(7) 0.0167(6) 0.0152(6) -0.0053(5) -0.0108(5) 0.0017(5)
C8_1 0.0210(6) 0.0187(6) 0.0111(5) -0.0018(4) -0.0038(5) 0.0013(5)
C9_1 0.0160(6) 0.0230(6) 0.0127(6) -0.0032(5) -0.0010(5) 0.0003(5)
C10_1 0.0174(6) 0.0298(7) 0.0153(6) 0.0002(5) 0.0025(5) -0.0072(5)
C11_1 0.0231(7) 0.0216(6) 0.0204(6) 0.0008(5) -0.0021(5) -0.0105(5)
C12_1 0.0188(6) 0.0188(6) 0.0149(6) -0.0026(4) -0.0031(5) -0.0022(5)
C13_1 0.0123(5) 0.0163(5) 0.0123(5) -0.0026(4) -0.0032(4) 0.0006(4)
C14_1 0.0119(6) 0.0242(6) 0.0175(6) -0.0022(5) -0.0024(5) -0.0022(5)
C15_1 0.0186(6) 0.0301(7) 0.0170(6) -0.0018(5) -0.0068(5) 0.0032(5)
C16_1 0.0248(7) 0.0167(6) 0.0222(6) -0.0054(5) -0.0054(5) 0.0024(5)

_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 C12_1 1.4004(17) . ?
C1_1 C2_1 1.4109(16) . ?
C1_1 Al1_1 1.9664(14) . ?
Al1_1 C13_1 1.9748(13) . ?
Al1_1 C4_1 2.1069(13) . ?
Al1_1 C4_1 2.1468(14) 2_666 ?
Al1_1 Al1_1 2.6285(8) 2_666 ?
C2_1 C9_1 1.3991(17) . ?
C2_1 C3_1 1.4909(16) . ?
C3_1 C8_1 1.3961(16) . ?
C3_1 C4_1 1.4329(17) . ?
C4_1 C5_1 1.4146(16) . ?
C4_1 Al1_1 2.1468(14) 2_666 ?
C5_1 C6_1 1.3869(17) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3871(19) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.3866(18) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.3874(18) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.3874(19) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3911(18) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.5305(17) . ?
C13_1 C16_1 1.5356(16) . ?
C13_1 C15_1 1.5369(17) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12_1 C1_1 C2_1 117.55(11) . . ?
C12_1 C1_1 Al1_1 132.02(9) . . ?
C2_1 C1_1 Al1_1 110.41(9) . . ?
C1_1 Al1_1 C13_1 123.89(5) . . ?
C1_1 Al1_1 C4_1 88.05(5) . . ?
C13_1 Al1_1 C4_1 119.59(5) . . ?
C1_1 Al1_1 C4_1 108.03(5) . 2_666 ?
C13_1 Al1_1 C4_1 110.41(5) . 2_666 ?
C4_1 Al1_1 C4_1 103.68(4) . 2_666 ?
C1_1 Al1_1 Al1_1 103.03(4) . 2_666 ?
C13_1 Al1_1 Al1_1 132.89(4) . 2_666 ?
C4_1 Al1_1 Al1_1 52.52(4) . 2_666 ?
C4_1 Al1_1 Al1_1 51.15(3) 2_666 2_666 ?
C9_1 C2_1 C1_1 120.79(11) . . ?
C9_1 C2_1 C3_1 122.63(11) . . ?
C1_1 C2_1 C3_1 116.50(10) . . ?
C8_1 C3_1 C4_1 119.87(11) . . ?
C8_1 C3_1 C2_1 121.23(10) . . ?
C4_1 C3_1 C2_1 118.59(10) . . ?
C5_1 C4_1 C3_1 116.85(10) . . ?
C5_1 C4_1 Al1_1 130.62(9) . . ?
C3_1 C4_1 Al1_1 103.63(8) . . ?
C5_1 C4_1 Al1_1 102.84(8) . 2_666 ?
C3_1 C4_1 Al1_1 121.47(8) . 2_666 ?
Al1_1 C4_1 Al1_1 76.32(4) . 2_666 ?
C6_1 C5_1 C4_1 122.27(11) . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C7_1 119.53(11) . . ?
C5_1 C6_1 H6_1 120.2 . . ?
C7_1 C6_1 H6_1 120.2 . . ?
C8_1 C7_1 C6_1 120.23(11) . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C7_1 C8_1 C3_1 121.05(11) . . ?
C7_1 C8_1 H8_1 119.5 . . ?
C3_1 C8_1 H8_1 119.5 . . ?
C10_1 C9_1 C2_1 119.98(11) . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C2_1 C9_1 H9_1 120.0 . . ?
C11_1 C10_1 C9_1 120.24(11) . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C10_1 C11_1 C12_1 119.69(12) . . ?
C10_1 C11_1 H11_1 120.2 . . ?
C12_1 C11_1 H11_1 120.2 . . ?
C11_1 C12_1 C1_1 121.72(11) . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C1_1 C12_1 H12_1 119.1 . . ?
C14_1 C13_1 C16_1 108.63(10) . . ?
C14_1 C13_1 C15_1 109.26(10) . . ?
C16_1 C13_1 C15_1 109.43(10) . . ?
C14_1 C13_1 Al1_1 113.39(8) . . ?
C16_1 C13_1 Al1_1 107.76(8) . . ?
C15_1 C13_1 Al1_1 108.32(8) . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 H15A_1 109.5 . . ?
C13_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C13_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C13_1 C16_1 H16A_1 109.5 . . ?
C13_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C13_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12_1 C1_1 C2_1 C9_1 1.55(17) . . . . ?
Al1_1 C1_1 C2_1 C9_1 -177.09(9) . . . . ?
C12_1 C1_1 C2_1 C3_1 -175.42(10) . . . . ?
Al1_1 C1_1 C2_1 C3_1 5.94(12) . . . . ?
C9_1 C2_1 C3_1 C8_1 -20.97(17) . . . . ?
C1_1 C2_1 C3_1 C8_1 155.94(11) . . . . ?
C9_1 C2_1 C3_1 C4_1 165.45(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 -17.64(15) . . . . ?
C8_1 C3_1 C4_1 C5_1 -4.74(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 168.93(10) . . . . ?
C8_1 C3_1 C4_1 Al1_1 -155.61(9) . . . . ?
C2_1 C3_1 C4_1 Al1_1 18.06(11) . . . . ?
C8_1 C3_1 C4_1 Al1_1 122.25(10) . . . 2_666 ?
C2_1 C3_1 C4_1 Al1_1 -64.07(12) . . . 2_666 ?
C3_1 C4_1 C5_1 C6_1 3.62(17) . . . . ?
Al1_1 C4_1 C5_1 C6_1 145.07(10) . . . . ?
Al1_1 C4_1 C5_1 C6_1 -132.05(11) 2_666 . . . ?
C4_1 C5_1 C6_1 C7_1 0.08(18) . . . . ?
C5_1 C6_1 C7_1 C8_1 -2.78(18) . . . . ?
C6_1 C7_1 C8_1 C3_1 1.59(19) . . . . ?
C4_1 C3_1 C8_1 C7_1 2.27(17) . . . . ?
C2_1 C3_1 C8_1 C7_1 -171.23(11) . . . . ?
C1_1 C2_1 C9_1 C10_1 -1.12(18) . . . . ?
C3_1 C2_1 C9_1 C10_1 175.66(11) . . . . ?
C2_1 C9_1 C10_1 C11_1 -0.45(19) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.5(2) . . . . ?
C10_1 C11_1 C12_1 C1_1 -1.1(2) . . . . ?
C2_1 C1_1 C12_1 C11_1 -0.46(18) . . . . ?
Al1_1 C1_1 C12_1 C11_1 177.82(10) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.042

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

data_test_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2088760'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H79 Al2 B2 Br2 N2 O2'
_chemical_formula_sum            'C61 H79 Al2 B2 Br2 N2 O2'
_chemical_formula_weight         1107.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Br Br -0.2901 2.4595 '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                   15.9465(6)
_cell_length_b                   17.2519(7)
_cell_length_c                   21.7463(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.646(2)
_cell_angle_gamma                90
_cell_volume                     5837.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8152
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.65


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    1.461
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_T_max  0.7451
_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
1.00 0.00 0.00 0.0780
1.00 0.00 1.00 0.0870
-1.00 0.00 -1.00 0.0620
1.00 1.00 1.00 0.1170
-1.00 -1.00 -1.00 0.0280
1.00 1.00 0.00 0.1030
-1.00 -1.00 0.00 0.0730
1.00 1.00 -1.00 0.0940
-1.00 -1.00 1.00 0.1070
-1.00 1.00 0.00 0.0970
1.00 -1.00 0.00 0.1440
-1.00 1.00 -1.00 0.0950
1.00 -1.00 1.00 0.1520
0.00 0.00 -1.00 0.0550
0.00 0.00 1.00 0.0880
1.00 -1.00 -1.00 0.1240
-1.00 1.00 1.00 0.1150
1.00 0.00 -1.00 0.0660
-1.00 0.00 1.00 0.0920

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            43399
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.309
_diffrn_reflns_theta_max         26.372
_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             11918
_reflns_number_gt                8734
_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 2011.8 / APEX2 ver. 2014.9 (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 solvent and 3 of the ethyl-groups are disordered that is why
the atomic displacement parameters of atoms C1 and C2 of the residues 
3, 13, 6, 16, 7 and 17 as well as C1 > C6 of the residue 110,  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 displacement parameters of atoms C1 and C2 of the residues 
3, 13, 6, 16, 7 and 17 as well as C1 > C6 of the residue 110 were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+4.7970P] 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         11918
_refine_ls_number_parameters     686
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.7518(2) 0.22229(19) 0.77443(16) 0.0165(7) Uani 1 1 d . . . . .
C2_1 C 0.6972(2) 0.1974(2) 0.81369(16) 0.0177(7) Uani 1 1 d . . . . .
C3_1 C 0.6652(2) 0.1160(2) 0.81033(16) 0.0178(7) Uani 1 1 d . . . . .
C4_1 C 0.6337(2) 0.0750(2) 0.75363(16) 0.0173(7) Uani 1 1 d . . . . .
C5_1 C 0.6086(2) -0.0028(2) 0.76015(17) 0.0234(8) Uani 1 1 d . . . . .
H5_1 H 0.585845 -0.031380 0.722888 0.028 Uiso 1 1 calc R U . . .
C6_1 C 0.6152(2) -0.0398(2) 0.81767(19) 0.0284(9) Uani 1 1 d . . . . .
H6_1 H 0.599684 -0.092791 0.819420 0.034 Uiso 1 1 calc R U . . .
C7_1 C 0.6449(2) 0.0020(2) 0.87249(18) 0.0264(9) Uani 1 1 d . . . . .
H7_1 H 0.648390 -0.021715 0.912395 0.032 Uiso 1 1 calc R U . . .
C8_1 C 0.6692(2) 0.0781(2) 0.86884(17) 0.0226(8) Uani 1 1 d . . . . .
H8_1 H 0.689400 0.106248 0.906758 0.027 Uiso 1 1 calc R U . . .
C9_1 C 0.6758(2) 0.2480(2) 0.85796(17) 0.0228(8) Uani 1 1 d . . . . .
H9_1 H 0.638446 0.231074 0.883776 0.027 Uiso 1 1 calc R U . . .
C10_1 C 0.7085(2) 0.3228(2) 0.86469(19) 0.0295(9) Uani 1 1 d . . . . .
H10_1 H 0.693663 0.356593 0.895152 0.035 Uiso 1 1 calc R U . . .
C11_1 C 0.7627(2) 0.3484(2) 0.82709(18) 0.0277(9) Uani 1 1 d . . . . .
H11_1 H 0.785707 0.399444 0.831805 0.033 Uiso 1 1 calc R U . . .
C12_1 C 0.7830(2) 0.2987(2) 0.78259(17) 0.0221(8) Uani 1 1 d . . . . .
H12_1 H 0.819358 0.316869 0.756474 0.027 Uiso 1 1 calc R U . . .
C14_1 C 0.5097(2) 0.08782(19) 0.65087(16) 0.0181(7) Uani 1 1 d . . . . .
C15_1 C 0.4823(2) 0.0214(2) 0.61411(17) 0.0215(8) Uani 1 1 d . . . . .
C16_1 C 0.3949(2) 0.0077(2) 0.59199(16) 0.0231(8) Uani 1 1 d . . . . .
H16_1 H 0.377343 -0.036995 0.566980 0.028 Uiso 1 1 calc R U . . .
C17_1 C 0.3320(2) 0.0576(2) 0.60536(16) 0.0228(8) Uani 1 1 d . . . . .
C18_1 C 0.3595(2) 0.1220(2) 0.64214(16) 0.0211(8) Uani 1 1 d . . . . .
H18_1 H 0.317848 0.155943 0.652694 0.025 Uiso 1 1 calc R U . . .
C19_1 C 0.4467(2) 0.1386(2) 0.66428(16) 0.0196(8) Uani 1 1 d . . . . .
C20_1 C 0.4742(2) 0.2115(2) 0.70217(18) 0.0242(8) Uani 1 1 d . . . . .
H20A_1 H 0.423355 0.242190 0.704620 0.036 Uiso 1 1 calc R U . . .
H20B_1 H 0.512058 0.242113 0.681612 0.036 Uiso 1 1 calc R U . . .
H20C_1 H 0.505103 0.197376 0.744771 0.036 Uiso 1 1 calc R U . . .
C21_1 C 0.5461(3) -0.0352(2) 0.59644(19) 0.0314(9) Uani 1 1 d . . . . .
H21A_1 H 0.537096 -0.037992 0.550451 0.047 Uiso 1 1 calc R U . . .
H21B_1 H 0.537632 -0.086626 0.613202 0.047 Uiso 1 1 calc R U . . .
H21C_1 H 0.604770 -0.017425 0.614276 0.047 Uiso 1 1 calc R U . . .
C22_1 C 0.2374(2) 0.0410(2) 0.57960(19) 0.0302(9) Uani 1 1 d . . . . .
H22A_1 H 0.202833 0.072302 0.602360 0.045 Uiso 1 1 calc R U . . .
H22B_1 H 0.226107 -0.014105 0.585134 0.045 Uiso 1 1 calc R U . . .
H22C_1 H 0.222251 0.054055 0.534674 0.045 Uiso 1 1 calc R U . . .
C23_1 C 0.6542(2) 0.1704(2) 0.58409(17) 0.0270(9) Uani 1 1 d . . . . .
C24_1 C 0.6702(3) 0.2588(2) 0.58853(19) 0.0322(10) Uani 1 1 d . . . . .
H24A_1 H 0.660629 0.280810 0.546006 0.048 Uiso 1 1 calc R U . . .
H24B_1 H 0.729483 0.268902 0.610904 0.048 Uiso 1 1 calc R U . . .
H24C_1 H 0.630446 0.282847 0.611492 0.048 Uiso 1 1 calc R U . . .
C25_1 C 0.7170(3) 0.1307(3) 0.54975(18) 0.0360(10) Uani 1 1 d . . . . .
H25A_1 H 0.709446 0.152054 0.507140 0.054 Uiso 1 1 calc R U . . .
H25B_1 H 0.705522 0.074816 0.547170 0.054 Uiso 1 1 calc R U . . .
H25C_1 H 0.776122 0.139744 0.573020 0.054 Uiso 1 1 calc R U . . .
C26_1 C 0.5632(3) 0.1588(3) 0.54399(19) 0.0381(11) Uani 1 1 d . . . . .
H26A_1 H 0.558956 0.182701 0.502541 0.057 Uiso 1 1 calc R U . . .
H26B_1 H 0.521458 0.183072 0.565046 0.057 Uiso 1 1 calc R U . . .
H26C_1 H 0.550892 0.103238 0.538774 0.057 Uiso 1 1 calc R U . . .
C1_2 C 0.9013(2) 0.0682(2) 0.78703(15) 0.0183(7) Uani 1 1 d . . . . .
H1A_2 H 0.911152 0.122765 0.800839 0.022 Uiso 1 1 calc R U . . .
H1AB_2 H 0.951873 0.050581 0.771370 0.022 Uiso 1 1 calc R U . . .
C2_2 C 0.8920(2) 0.0188(2) 0.84254(17) 0.0256(8) Uani 1 1 d . . . . .
H2A_2 H 0.938156 0.031261 0.878947 0.038 Uiso 1 1 calc R U . . .
H2B_2 H 0.895502 -0.036112 0.831758 0.038 Uiso 1 1 calc R U . . .
H2C_2 H 0.836227 0.029108 0.852897 0.038 Uiso 1 1 calc R U . . .
C1_3 C 0.7976(15) -0.0135(19) 0.7120(11) 0.026(2) Uani 0.5 1 d . U P A 1
H1A_3 H 0.748281 -0.008704 0.675633 0.031 Uiso 0.5 1 calc R U P A 1
H1AB_3 H 0.777622 -0.042313 0.745478 0.031 Uiso 0.5 1 calc R U P A 1
C2_3 C 0.8675(5) -0.0606(5) 0.6918(4) 0.0269(16) Uani 0.5 1 d . U P A 1
H2A_3 H 0.844329 -0.111281 0.676181 0.040 Uiso 0.5 1 calc R U P A 1
H2B_3 H 0.915717 -0.067958 0.727957 0.040 Uiso 0.5 1 calc R U P A 1
H2C_3 H 0.887441 -0.033081 0.658297 0.040 Uiso 0.5 1 calc R U P A 1
C1_13 C 0.8074(16) -0.0123(19) 0.7030(11) 0.029(3) Uani 0.5 1 d . U P A 2
H1A_13 H 0.747084 -0.015165 0.679063 0.034 Uiso 0.5 1 calc R U P A 2
H1AB_13 H 0.817181 -0.054684 0.734470 0.034 Uiso 0.5 1 calc R U P A 2
C2_13 C 0.8685(6) -0.0213(6) 0.6581(5) 0.044(2) Uiso 0.5 1 d . U P A 2
H2A_13 H 0.855706 -0.069814 0.634435 0.065 Uiso 0.5 1 calc R U P A 2
H2B_13 H 0.927981 -0.022370 0.682434 0.065 Uiso 0.5 1 calc R U P A 2
H2C_13 H 0.860900 0.022458 0.628686 0.065 Uiso 0.5 1 calc R U P A 2
Al1_4 Al 0.77292(6) 0.15800(6) 0.70591(5) 0.0159(2) Uani 1 1 d . . . . .
Br1_4 Br 0.89005(2) 0.21128(2) 0.67123(2) 0.02276(11) Uani 1 1 d . . . . .
N1_4 N 0.66962(18) 0.13805(16) 0.64996(13) 0.0180(6) Uani 1 1 d . . . . .
B1_4 B 0.6089(3) 0.1058(2) 0.68046(19) 0.0182(8) Uani 1 1 d . . . . .
O1_4 O 0.82360(14) 0.06371(13) 0.73528(11) 0.0181(5) Uani 1 1 d . . . . .
C1_5 C 0.7471(2) 0.71316(19) 0.71969(16) 0.0167(7) Uani 1 1 d . . . . .
C2_5 C 0.8245(2) 0.6767(2) 0.74943(16) 0.0171(7) Uani 1 1 d . . . . .
C3_5 C 0.8513(2) 0.6019(2) 0.72438(15) 0.0169(7) Uani 1 1 d . . . . .
C4_5 C 0.8487(2) 0.58880(19) 0.65949(16) 0.0153(7) Uani 1 1 d . . . . .
C5_5 C 0.8728(2) 0.51368(19) 0.64346(16) 0.0188(7) Uani 1 1 d . . . . .
H5_5 H 0.873198 0.503338 0.600611 0.023 Uiso 1 1 calc R U . . .
C6_5 C 0.8960(2) 0.4543(2) 0.68714(18) 0.0229(8) Uani 1 1 d . . . . .
H6_5 H 0.909532 0.404217 0.673841 0.028 Uiso 1 1 calc R U . . .
C7_5 C 0.8992(2) 0.4689(2) 0.75030(17) 0.0224(8) Uani 1 1 d . . . . .
H7_5 H 0.916189 0.429367 0.780887 0.027 Uiso 1 1 calc R U . . .
C8_5 C 0.8775(2) 0.5415(2) 0.76824(17) 0.0217(8) Uani 1 1 d . . . . .
H8_5 H 0.880382 0.551328 0.811634 0.026 Uiso 1 1 calc R U . . .
C9_5 C 0.8745(2) 0.7069(2) 0.80517(17) 0.0223(8) Uani 1 1 d . . . . .
H9_5 H 0.925806 0.681039 0.825229 0.027 Uiso 1 1 calc R U . . .
C10_5 C 0.8502(3) 0.7741(2) 0.83159(18) 0.0250(8) Uani 1 1 d . . . . .
H10_5 H 0.885430 0.794612 0.869008 0.030 Uiso 1 1 calc R U . . .
C11_5 C 0.7747(3) 0.8113(2) 0.80344(18) 0.0263(9) Uani 1 1 d . . . . .
H11_5 H 0.757248 0.856908 0.821721 0.032 Uiso 1 1 calc R U . . .
C12_5 C 0.7244(2) 0.7811(2) 0.74783(17) 0.0208(8) Uani 1 1 d . . . . .
H12_5 H 0.673049 0.807406 0.728379 0.025 Uiso 1 1 calc R U . . .
C1_6 C 0.6101(3) 0.5509(3) 0.6971(2) 0.0273(11) Uani 0.827(6) 1 d . U P B 1
H1A_6 H 0.626313 0.590477 0.730589 0.033 Uiso 0.827(6) 1 calc R U P B 1
H1AB_6 H 0.547041 0.553018 0.681445 0.033 Uiso 0.827(6) 1 calc R U P B 1
C2_6 C 0.6352(4) 0.4721(3) 0.7242(2) 0.0348(13) Uani 0.827(6) 1 d . U P B 1
H2A_6 H 0.614747 0.465539 0.763250 0.052 Uiso 0.827(6) 1 calc R U P B 1
H2B_6 H 0.697944 0.466945 0.733354 0.052 Uiso 0.827(6) 1 calc R U P B 1
H2C_6 H 0.609372 0.432240 0.693809 0.052 Uiso 0.827(6) 1 calc R U P B 1
C1_16 C 0.6702(15) 0.5226(14) 0.7058(11) 0.030(2) Uiso 0.173(6) 1 d . U P B 2
H1A_16 H 0.706649 0.476842 0.703001 0.035 Uiso 0.173(6) 1 calc R U P B 2
H1AB_16 H 0.699284 0.555260 0.741572 0.035 Uiso 0.173(6) 1 calc R U P B 2
C2_16 C 0.5838(17) 0.4981(15) 0.7141(12) 0.032(3) Uiso 0.173(6) 1 d . U P B 2
H2A_16 H 0.585445 0.491078 0.759091 0.049 Uiso 0.173(6) 1 calc R U P B 2
H2B_16 H 0.567731 0.449122 0.691849 0.049 Uiso 0.173(6) 1 calc R U P B 2
H2C_16 H 0.541421 0.538029 0.696923 0.049 Uiso 0.173(6) 1 calc R U P B 2
C1_7 C 0.6517(5) 0.5097(5) 0.5945(4) 0.0252(14) Uani 0.5 1 d . U P B 1
H1A_7 H 0.675159 0.460495 0.614618 0.030 Uiso 0.5 1 calc R U P B 1
H1AB_7 H 0.689384 0.526653 0.566389 0.030 Uiso 0.5 1 calc R U P B 1
C2_7 C 0.5622(5) 0.4951(6) 0.5552(4) 0.0402(18) Uani 0.5 1 d . U P B 1
H2A_7 H 0.564801 0.455012 0.523672 0.060 Uiso 0.5 1 calc R U P B 1
H2B_7 H 0.539372 0.543085 0.533826 0.060 Uiso 0.5 1 calc R U P B 1
H2C_7 H 0.524681 0.477660 0.582567 0.060 Uiso 0.5 1 calc R U P B 1
C1_17 C 0.6068(6) 0.5316(5) 0.5868(4) 0.0321(17) Uiso 0.5 1 d . U P B 2
H1A_17 H 0.594863 0.570063 0.552197 0.038 Uiso 0.5 1 calc R U P B 2
H1AB_17 H 0.551042 0.512454 0.593638 0.038 Uiso 0.5 1 calc R U P B 2
C2_17 C 0.6558(6) 0.4659(6) 0.5682(5) 0.0419(19) Uiso 0.5 1 d . U P B 2
H2A_17 H 0.623248 0.443214 0.528829 0.063 Uiso 0.5 1 calc R U P B 2
H2B_17 H 0.665157 0.426448 0.601433 0.063 Uiso 0.5 1 calc R U P B 2
H2C_17 H 0.711429 0.484519 0.561987 0.063 Uiso 0.5 1 calc R U P B 2
O1_8 O 0.65362(16) 0.56900(14) 0.64395(11) 0.0235(6) Uani 1 1 d . . . . .
Al1_8 Al 0.68349(6) 0.67432(6) 0.63837(5) 0.0176(2) Uani 1 1 d . . . . .
Br1_8 Br 0.54268(2) 0.72146(3) 0.61720(2) 0.03181(13) Uani 1 1 d . . . . .
B1_8 B 0.8311(3) 0.6486(2) 0.60026(17) 0.0154(8) Uani 1 1 d . . . . .
N1_8 N 0.75100(18) 0.68469(16) 0.57907(13) 0.0159(6) Uani 1 1 d . . . . .
C14_5 C 0.9140(2) 0.65300(18) 0.56915(15) 0.0148(7) Uani 1 1 d . . . . .
C15_5 C 0.9832(2) 0.70128(19) 0.59848(16) 0.0165(7) Uani 1 1 d . . . . .
C16_5 C 1.0576(2) 0.7047(2) 0.57457(16) 0.0176(7) Uani 1 1 d . . . . .
H16_5 H 1.103858 0.736658 0.594983 0.021 Uiso 1 1 calc R U . . .
C17_5 C 1.0657(2) 0.6626(2) 0.52174(16) 0.0184(7) Uani 1 1 d . . . . .
C18_5 C 0.9982(2) 0.6155(2) 0.49342(15) 0.0177(7) Uani 1 1 d . . . . .
H18_5 H 1.002821 0.586326 0.457286 0.021 Uiso 1 1 calc R U . . .
C19_5 C 0.9224(2) 0.60964(19) 0.51672(15) 0.0159(7) Uani 1 1 d . . . . .
C20_5 C 0.8504(2) 0.5586(2) 0.48127(16) 0.0197(8) Uani 1 1 d . . . . .
H20A_5 H 0.871586 0.505440 0.479592 0.030 Uiso 1 1 calc R U . . .
H20B_5 H 0.830450 0.578365 0.438314 0.030 Uiso 1 1 calc R U . . .
H20C_5 H 0.802655 0.558848 0.502992 0.030 Uiso 1 1 calc R U . . .
C21_5 C 1.1450(2) 0.6706(2) 0.49461(18) 0.0257(8) Uani 1 1 d . . . . .
H21A_5 H 1.165789 0.618994 0.486394 0.039 Uiso 1 1 calc R U . . .
H21B_5 H 1.189905 0.697998 0.524756 0.039 Uiso 1 1 calc R U . . .
H21C_5 H 1.130642 0.699961 0.455116 0.039 Uiso 1 1 calc R U . . .
C22_5 C 0.9745(2) 0.7515(2) 0.65398(17) 0.0214(8) Uani 1 1 d . . . . .
H22A_5 H 1.025781 0.784042 0.666553 0.032 Uiso 1 1 calc R U . . .
H22B_5 H 0.968590 0.718342 0.689379 0.032 Uiso 1 1 calc R U . . .
H22C_5 H 0.923584 0.784516 0.641872 0.032 Uiso 1 1 calc R U . . .
C23_5 C 0.7244(2) 0.7398(2) 0.52446(16) 0.0191(7) Uani 1 1 d . . . . .
C24_5 C 0.7021(2) 0.8194(2) 0.54968(18) 0.0232(8) Uani 1 1 d . . . . .
H24A_5 H 0.680518 0.854232 0.514167 0.035 Uiso 1 1 calc R U . . .
H24B_5 H 0.753696 0.841769 0.576672 0.035 Uiso 1 1 calc R U . . .
H24C_5 H 0.657805 0.812425 0.574172 0.035 Uiso 1 1 calc R U . . .
C25_5 C 0.6464(3) 0.7059(2) 0.47867(18) 0.0267(9) Uani 1 1 d . . . . .
H25A_5 H 0.626544 0.742508 0.444096 0.040 Uiso 1 1 calc R U . . .
H25B_5 H 0.600182 0.696578 0.500955 0.040 Uiso 1 1 calc R U . . .
H25C_5 H 0.662476 0.656858 0.461600 0.040 Uiso 1 1 calc R U . . .
C26_5 C 0.7938(2) 0.7558(2) 0.48692(18) 0.0264(9) Uani 1 1 d . . . . .
H26A_5 H 0.771851 0.793089 0.453279 0.040 Uiso 1 1 calc R U . . .
H26B_5 H 0.808803 0.707301 0.468413 0.040 Uiso 1 1 calc R U . . .
H26C_5 H 0.845053 0.777128 0.515150 0.040 Uiso 1 1 calc R U . . .
C1_110 C 0.9957(6) 0.0439(5) 0.5071(4) 0.0370(18) Uiso 0.5 1 d . U P C -1
H1_110 H 0.978783 0.094773 0.515865 0.044 Uiso 0.5 1 calc R U P C -1
C2_110 C 1.0095(8) -0.0152(8) 0.5532(7) 0.041(3) Uiso 0.5 1 d . U P C -1
H2_110 H 1.008374 -0.003753 0.595741 0.049 Uiso 0.5 1 calc R U P C -1
C3_110 C 1.0252(6) -0.0912(6) 0.5350(5) 0.051(2) Uiso 0.5 1 d . U P C -1
H3_110 H 1.033597 -0.128627 0.567850 0.061 Uiso 0.5 1 calc R U P C -1
C4_110 C 1.0298(4) -0.1183(4) 0.4785(3) 0.0226(15) Uiso 0.5 1 d . U P C -1
H4_110 H 1.035221 -0.171473 0.468650 0.027 Uiso 0.5 1 calc R U P C -1
C5_110 C 1.0253(6) -0.0541(6) 0.4335(5) 0.044(2) Uiso 0.5 1 d . U P C -1
H5_110 H 1.034305 -0.064600 0.392581 0.053 Uiso 0.5 1 calc R U P C -1
C6_110 C 1.0080(8) 0.0232(9) 0.4495(7) 0.042(3) Uiso 0.5 1 d . U P C -1
H6_110 H 1.004844 0.062323 0.418390 0.051 Uiso 0.5 1 calc R U P C -1


_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 C12_1 1.405(5) . ?
C1_1 C2_1 1.414(5) . ?
C1_1 Al1_4 1.945(3) . ?
C2_1 C9_1 1.396(5) . ?
C2_1 C3_1 1.490(5) . ?
C3_1 C4_1 1.415(5) . ?
C3_1 C8_1 1.419(5) . ?
C4_1 C5_1 1.416(5) . ?
C4_1 B1_4 1.642(5) . ?
C5_1 C6_1 1.388(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.385(6) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.377(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.387(5) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.386(5) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.383(5) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C14_1 C15_1 1.411(5) . ?
C14_1 C19_1 1.411(5) . ?
C14_1 B1_4 1.601(5) . ?
C15_1 C16_1 1.391(5) . ?
C15_1 C21_1 1.519(5) . ?
C16_1 C17_1 1.400(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.382(5) . ?
C17_1 C22_1 1.517(5) . ?
C18_1 C19_1 1.399(5) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.515(5) . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
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 . ?
C23_1 N1_4 1.507(4) . ?
C23_1 C26_1 1.535(5) . ?
C23_1 C25_1 1.535(5) . ?
C23_1 C24_1 1.546(6) . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C1_2 O1_4 1.482(4) . ?
C1_2 C2_2 1.512(5) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C1_3 O1_4 1.45(3) . ?
C1_3 C2_3 1.52(2) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C1_13 O1_4 1.48(3) . ?
C1_13 C2_13 1.53(2) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1AB_13 0.9900 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
Al1_4 N1_4 1.853(3) . ?
Al1_4 O1_4 1.866(2) . ?
Al1_4 Br1_4 2.3492(11) . ?
N1_4 B1_4 1.403(5) . ?
C1_5 C12_5 1.407(5) . ?
C1_5 C2_5 1.410(5) . ?
C1_5 Al1_8 1.954(4) . ?
C2_5 C9_5 1.398(5) . ?
C2_5 C3_5 1.498(5) . ?
C3_5 C8_5 1.412(5) . ?
C3_5 C4_5 1.421(5) . ?
C4_5 C5_5 1.417(5) . ?
C4_5 B1_8 1.626(5) . ?
C5_5 C6_5 1.391(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.387(5) . ?
C6_5 H6_5 0.9500 . ?
C7_5 C8_5 1.378(5) . ?
C7_5 H7_5 0.9500 . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.386(5) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.384(6) . ?
C10_5 H10_5 0.9500 . ?
C11_5 C12_5 1.397(5) . ?
C11_5 H11_5 0.9500 . ?
C12_5 H12_5 0.9500 . ?
C1_6 C2_6 1.501(7) . ?
C1_6 O1_8 1.505(5) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C1_16 C2_16 1.49(3) . ?
C1_16 O1_8 1.54(2) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1AB_16 0.9900 . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C1_7 O1_8 1.481(8) . ?
C1_7 C2_7 1.515(12) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1AB_7 0.9900 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C1_17 O1_8 1.453(9) . ?
C1_17 C2_17 1.483(13) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1AB_17 0.9900 . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
O1_8 Al1_8 1.889(3) . ?
Al1_8 N1_8 1.861(3) . ?
Al1_8 Br1_8 2.3372(11) . ?
B1_8 N1_8 1.404(5) . ?
B1_8 C14_5 1.613(5) . ?
N1_8 C23_5 1.507(4) . ?
C14_5 C19_5 1.395(5) . ?
C14_5 C15_5 1.419(5) . ?
C15_5 C16_5 1.396(5) . ?
C15_5 C22_5 1.516(5) . ?
C16_5 C17_5 1.388(5) . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.381(5) . ?
C17_5 C21_5 1.515(5) . ?
C18_5 C19_5 1.412(5) . ?
C18_5 H18_5 0.9500 . ?
C19_5 C20_5 1.517(5) . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C21_5 H21A_5 0.9800 . ?
C21_5 H21B_5 0.9800 . ?
C21_5 H21C_5 0.9800 . ?
C22_5 H22A_5 0.9800 . ?
C22_5 H22B_5 0.9800 . ?
C22_5 H22C_5 0.9800 . ?
C23_5 C25_5 1.529(5) . ?
C23_5 C26_5 1.537(5) . ?
C23_5 C24_5 1.549(5) . ?
C24_5 H24A_5 0.9800 . ?
C24_5 H24B_5 0.9800 . ?
C24_5 H24C_5 0.9800 . ?
C25_5 H25A_5 0.9800 . ?
C25_5 H25B_5 0.9800 . ?
C25_5 H25C_5 0.9800 . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C1_110 C6_110 1.357(17) . ?
C1_110 C2_110 1.411(17) . ?
C1_110 H1_110 0.9500 . ?
C2_110 C3_110 1.408(18) . ?
C2_110 H2_110 0.9500 . ?
C3_110 C4_110 1.333(12) . ?
C3_110 H3_110 0.9500 . ?
C4_110 C5_110 1.468(12) . ?
C4_110 H4_110 0.9500 . ?
C5_110 C6_110 1.421(18) . ?
C5_110 H5_110 0.9500 . ?
C6_110 H6_110 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12_1 C1_1 C2_1 117.1(3) . . ?
C12_1 C1_1 Al1_4 121.1(3) . . ?
C2_1 C1_1 Al1_4 121.5(3) . . ?
C9_1 C2_1 C1_1 120.1(3) . . ?
C9_1 C2_1 C3_1 119.4(3) . . ?
C1_1 C2_1 C3_1 120.4(3) . . ?
C4_1 C3_1 C8_1 119.3(3) . . ?
C4_1 C3_1 C2_1 124.5(3) . . ?
C8_1 C3_1 C2_1 116.2(3) . . ?
C3_1 C4_1 C5_1 116.1(3) . . ?
C3_1 C4_1 B1_4 130.3(3) . . ?
C5_1 C4_1 B1_4 113.0(3) . . ?
C6_1 C5_1 C4_1 124.0(4) . . ?
C6_1 C5_1 H5_1 118.0 . . ?
C4_1 C5_1 H5_1 118.0 . . ?
C7_1 C6_1 C5_1 118.7(4) . . ?
C7_1 C6_1 H6_1 120.6 . . ?
C5_1 C6_1 H6_1 120.6 . . ?
C8_1 C7_1 C6_1 119.7(3) . . ?
C8_1 C7_1 H7_1 120.2 . . ?
C6_1 C7_1 H7_1 120.2 . . ?
C7_1 C8_1 C3_1 122.2(4) . . ?
C7_1 C8_1 H8_1 118.9 . . ?
C3_1 C8_1 H8_1 118.9 . . ?
C10_1 C9_1 C2_1 120.8(3) . . ?
C10_1 C9_1 H9_1 119.6 . . ?
C2_1 C9_1 H9_1 119.6 . . ?
C11_1 C10_1 C9_1 120.2(3) . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C12_1 C11_1 C10_1 119.1(4) . . ?
C12_1 C11_1 H11_1 120.5 . . ?
C10_1 C11_1 H11_1 120.5 . . ?
C11_1 C12_1 C1_1 122.7(3) . . ?
C11_1 C12_1 H12_1 118.6 . . ?
C1_1 C12_1 H12_1 118.6 . . ?
C15_1 C14_1 C19_1 118.3(3) . . ?
C15_1 C14_1 B1_4 122.8(3) . . ?
C19_1 C14_1 B1_4 118.8(3) . . ?
C16_1 C15_1 C14_1 119.8(3) . . ?
C16_1 C15_1 C21_1 118.6(3) . . ?
C14_1 C15_1 C21_1 121.6(3) . . ?
C15_1 C16_1 C17_1 122.2(3) . . ?
C15_1 C16_1 H16_1 118.9 . . ?
C17_1 C16_1 H16_1 118.9 . . ?
C18_1 C17_1 C16_1 117.6(3) . . ?
C18_1 C17_1 C22_1 121.9(3) . . ?
C16_1 C17_1 C22_1 120.4(3) . . ?
C17_1 C18_1 C19_1 121.9(3) . . ?
C17_1 C18_1 H18_1 119.0 . . ?
C19_1 C18_1 H18_1 119.0 . . ?
C18_1 C19_1 C14_1 120.1(3) . . ?
C18_1 C19_1 C20_1 120.3(3) . . ?
C14_1 C19_1 C20_1 119.5(3) . . ?
C19_1 C20_1 H20A_1 109.5 . . ?
C19_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C19_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C15_1 C21_1 H21A_1 109.5 . . ?
C15_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C15_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C17_1 C22_1 H22A_1 109.5 . . ?
C17_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C17_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
N1_4 C23_1 C26_1 115.4(3) . . ?
N1_4 C23_1 C25_1 108.0(3) . . ?
C26_1 C23_1 C25_1 107.6(3) . . ?
N1_4 C23_1 C24_1 108.4(3) . . ?
C26_1 C23_1 C24_1 106.6(3) . . ?
C25_1 C23_1 C24_1 110.8(3) . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C23_1 C25_1 H25A_1 109.5 . . ?
C23_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C23_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C23_1 C26_1 H26A_1 109.5 . . ?
C23_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C23_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
O1_4 C1_2 C2_2 111.4(3) . . ?
O1_4 C1_2 H1A_2 109.3 . . ?
C2_2 C1_2 H1A_2 109.3 . . ?
O1_4 C1_2 H1AB_2 109.3 . . ?
C2_2 C1_2 H1AB_2 109.3 . . ?
H1A_2 C1_2 H1AB_2 108.0 . . ?
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 . . ?
O1_4 C1_3 C2_3 114.9(17) . . ?
O1_4 C1_3 H1A_3 108.6 . . ?
C2_3 C1_3 H1A_3 108.6 . . ?
O1_4 C1_3 H1AB_3 108.6 . . ?
C2_3 C1_3 H1AB_3 108.6 . . ?
H1A_3 C1_3 H1AB_3 107.5 . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
O1_4 C1_13 C2_13 108.8(19) . . ?
O1_4 C1_13 H1A_13 109.9 . . ?
C2_13 C1_13 H1A_13 109.9 . . ?
O1_4 C1_13 H1AB_13 109.9 . . ?
C2_13 C1_13 H1AB_13 109.9 . . ?
H1A_13 C1_13 H1AB_13 108.3 . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
N1_4 Al1_4 O1_4 108.60(12) . . ?
N1_4 Al1_4 C1_1 109.32(14) . . ?
O1_4 Al1_4 C1_1 111.69(13) . . ?
N1_4 Al1_4 Br1_4 121.12(10) . . ?
O1_4 Al1_4 Br1_4 97.81(8) . . ?
C1_1 Al1_4 Br1_4 107.80(11) . . ?
B1_4 N1_4 C23_1 127.6(3) . . ?
B1_4 N1_4 Al1_4 111.7(2) . . ?
C23_1 N1_4 Al1_4 119.5(2) . . ?
N1_4 B1_4 C14_1 127.6(3) . . ?
N1_4 B1_4 C4_1 122.8(3) . . ?
C14_1 B1_4 C4_1 109.5(3) . . ?
C1_3 O1_4 C1_2 116.1(10) . . ?
C1_2 O1_4 C1_13 115.8(10) . . ?
C1_3 O1_4 Al1_4 127.7(10) . . ?
C1_2 O1_4 Al1_4 116.20(19) . . ?
C1_13 O1_4 Al1_4 126.3(11) . . ?
C12_5 C1_5 C2_5 117.1(3) . . ?
C12_5 C1_5 Al1_8 123.2(3) . . ?
C2_5 C1_5 Al1_8 119.4(3) . . ?
C9_5 C2_5 C1_5 120.5(3) . . ?
C9_5 C2_5 C3_5 118.9(3) . . ?
C1_5 C2_5 C3_5 120.5(3) . . ?
C8_5 C3_5 C4_5 119.5(3) . . ?
C8_5 C3_5 C2_5 117.1(3) . . ?
C4_5 C3_5 C2_5 123.3(3) . . ?
C5_5 C4_5 C3_5 116.1(3) . . ?
C5_5 C4_5 B1_8 113.3(3) . . ?
C3_5 C4_5 B1_8 130.4(3) . . ?
C6_5 C5_5 C4_5 123.5(3) . . ?
C6_5 C5_5 H5_5 118.3 . . ?
C4_5 C5_5 H5_5 118.3 . . ?
C7_5 C6_5 C5_5 119.2(3) . . ?
C7_5 C6_5 H6_5 120.4 . . ?
C5_5 C6_5 H6_5 120.4 . . ?
C8_5 C7_5 C6_5 119.3(3) . . ?
C8_5 C7_5 H7_5 120.4 . . ?
C6_5 C7_5 H7_5 120.4 . . ?
C7_5 C8_5 C3_5 122.3(3) . . ?
C7_5 C8_5 H8_5 118.8 . . ?
C3_5 C8_5 H8_5 118.8 . . ?
C10_5 C9_5 C2_5 120.9(4) . . ?
C10_5 C9_5 H9_5 119.6 . . ?
C2_5 C9_5 H9_5 119.5 . . ?
C11_5 C10_5 C9_5 120.0(4) . . ?
C11_5 C10_5 H10_5 120.0 . . ?
C9_5 C10_5 H10_5 120.0 . . ?
C10_5 C11_5 C12_5 119.3(3) . . ?
C10_5 C11_5 H11_5 120.4 . . ?
C12_5 C11_5 H11_5 120.4 . . ?
C11_5 C12_5 C1_5 122.2(3) . . ?
C11_5 C12_5 H12_5 118.9 . . ?
C1_5 C12_5 H12_5 118.9 . . ?
C2_6 C1_6 O1_8 111.2(4) . . ?
C2_6 C1_6 H1A_6 109.4 . . ?
O1_8 C1_6 H1A_6 109.4 . . ?
C2_6 C1_6 H1AB_6 109.4 . . ?
O1_8 C1_6 H1AB_6 109.4 . . ?
H1A_6 C1_6 H1AB_6 108.0 . . ?
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 . . ?
C2_16 C1_16 O1_8 105.5(18) . . ?
C2_16 C1_16 H1A_16 110.6 . . ?
O1_8 C1_16 H1A_16 110.6 . . ?
C2_16 C1_16 H1AB_16 110.6 . . ?
O1_8 C1_16 H1AB_16 110.6 . . ?
H1A_16 C1_16 H1AB_16 108.8 . . ?
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 . . ?
O1_8 C1_7 C2_7 113.1(7) . . ?
O1_8 C1_7 H1A_7 109.0 . . ?
C2_7 C1_7 H1A_7 109.0 . . ?
O1_8 C1_7 H1AB_7 109.0 . . ?
C2_7 C1_7 H1AB_7 109.0 . . ?
H1A_7 C1_7 H1AB_7 107.8 . . ?
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 . . ?
O1_8 C1_17 C2_17 111.7(8) . . ?
O1_8 C1_17 H1A_17 109.3 . . ?
C2_17 C1_17 H1A_17 109.3 . . ?
O1_8 C1_17 H1AB_17 109.3 . . ?
C2_17 C1_17 H1AB_17 109.3 . . ?
H1A_17 C1_17 H1AB_17 107.9 . . ?
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_7 O1_8 C1_6 118.4(4) . . ?
C1_17 O1_8 C1_16 118.3(10) . . ?
C1_17 O1_8 Al1_8 117.5(4) . . ?
C1_7 O1_8 Al1_8 125.7(4) . . ?
C1_6 O1_8 Al1_8 114.4(2) . . ?
C1_16 O1_8 Al1_8 124.0(9) . . ?
N1_8 Al1_8 O1_8 109.23(13) . . ?
N1_8 Al1_8 C1_5 109.24(14) . . ?
O1_8 Al1_8 C1_5 111.10(13) . . ?
N1_8 Al1_8 Br1_8 120.44(10) . . ?
O1_8 Al1_8 Br1_8 95.88(9) . . ?
C1_5 Al1_8 Br1_8 110.19(11) . . ?
N1_8 B1_8 C14_5 127.7(3) . . ?
N1_8 B1_8 C4_5 121.9(3) . . ?
C14_5 B1_8 C4_5 110.3(3) . . ?
B1_8 N1_8 C23_5 128.1(3) . . ?
B1_8 N1_8 Al1_8 110.6(2) . . ?
C23_5 N1_8 Al1_8 120.1(2) . . ?
C19_5 C14_5 C15_5 118.5(3) . . ?
C19_5 C14_5 B1_8 123.5(3) . . ?
C15_5 C14_5 B1_8 117.9(3) . . ?
C16_5 C15_5 C14_5 119.9(3) . . ?
C16_5 C15_5 C22_5 120.4(3) . . ?
C14_5 C15_5 C22_5 119.7(3) . . ?
C17_5 C16_5 C15_5 121.8(3) . . ?
C17_5 C16_5 H16_5 119.1 . . ?
C15_5 C16_5 H16_5 119.1 . . ?
C18_5 C17_5 C16_5 118.2(3) . . ?
C18_5 C17_5 C21_5 121.0(3) . . ?
C16_5 C17_5 C21_5 120.8(3) . . ?
C17_5 C18_5 C19_5 121.8(3) . . ?
C17_5 C18_5 H18_5 119.1 . . ?
C19_5 C18_5 H18_5 119.1 . . ?
C14_5 C19_5 C18_5 119.9(3) . . ?
C14_5 C19_5 C20_5 122.0(3) . . ?
C18_5 C19_5 C20_5 118.1(3) . . ?
C19_5 C20_5 H20A_5 109.5 . . ?
C19_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C19_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
C17_5 C21_5 H21A_5 109.5 . . ?
C17_5 C21_5 H21B_5 109.5 . . ?
H21A_5 C21_5 H21B_5 109.5 . . ?
C17_5 C21_5 H21C_5 109.5 . . ?
H21A_5 C21_5 H21C_5 109.5 . . ?
H21B_5 C21_5 H21C_5 109.5 . . ?
C15_5 C22_5 H22A_5 109.5 . . ?
C15_5 C22_5 H22B_5 109.5 . . ?
H22A_5 C22_5 H22B_5 109.5 . . ?
C15_5 C22_5 H22C_5 109.5 . . ?
H22A_5 C22_5 H22C_5 109.5 . . ?
H22B_5 C22_5 H22C_5 109.5 . . ?
N1_8 C23_5 C25_5 108.7(3) . . ?
N1_8 C23_5 C26_5 114.9(3) . . ?
C25_5 C23_5 C26_5 107.5(3) . . ?
N1_8 C23_5 C24_5 109.1(3) . . ?
C25_5 C23_5 C24_5 110.6(3) . . ?
C26_5 C23_5 C24_5 106.1(3) . . ?
C23_5 C24_5 H24A_5 109.5 . . ?
C23_5 C24_5 H24B_5 109.5 . . ?
H24A_5 C24_5 H24B_5 109.5 . . ?
C23_5 C24_5 H24C_5 109.5 . . ?
H24A_5 C24_5 H24C_5 109.5 . . ?
H24B_5 C24_5 H24C_5 109.5 . . ?
C23_5 C25_5 H25A_5 109.5 . . ?
C23_5 C25_5 H25B_5 109.5 . . ?
H25A_5 C25_5 H25B_5 109.5 . . ?
C23_5 C25_5 H25C_5 109.5 . . ?
H25A_5 C25_5 H25C_5 109.5 . . ?
H25B_5 C25_5 H25C_5 109.5 . . ?
C23_5 C26_5 H26A_5 109.5 . . ?
C23_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C23_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C6_110 C1_110 C2_110 115.7(12) . . ?
C6_110 C1_110 H1_110 122.2 . . ?
C2_110 C1_110 H1_110 122.2 . . ?
C3_110 C2_110 C1_110 118.9(12) . . ?
C3_110 C2_110 H2_110 120.6 . . ?
C1_110 C2_110 H2_110 120.6 . . ?
C4_110 C3_110 C2_110 129.4(11) . . ?
C4_110 C3_110 H3_110 115.3 . . ?
C2_110 C3_110 H3_110 115.3 . . ?
C3_110 C4_110 C5_110 110.2(8) . . ?
C3_110 C4_110 H4_110 124.9 . . ?
C5_110 C4_110 H4_110 124.9 . . ?
C6_110 C5_110 C4_110 121.9(10) . . ?
C6_110 C5_110 H5_110 119.0 . . ?
C4_110 C5_110 H5_110 119.0 . . ?
C1_110 C6_110 C5_110 123.2(13) . . ?
C1_110 C6_110 H6_110 118.4 . . ?
C5_110 C6_110 H6_110 118.4 . . ?

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
C12_1 C1_1 C2_1 C9_1 0.4(5) . . . . ?
Al1_4 C1_1 C2_1 C9_1 -173.0(3) . . . . ?
C12_1 C1_1 C2_1 C3_1 -176.8(3) . . . . ?
Al1_4 C1_1 C2_1 C3_1 9.9(4) . . . . ?
C9_1 C2_1 C3_1 C4_1 139.0(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -43.9(5) . . . . ?
C9_1 C2_1 C3_1 C8_1 -42.4(4) . . . . ?
C1_1 C2_1 C3_1 C8_1 134.8(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 -0.5(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 178.2(3) . . . . ?
C8_1 C3_1 C4_1 B1_4 170.3(3) . . . . ?
C2_1 C3_1 C4_1 B1_4 -11.1(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.5(5) . . . . ?
B1_4 C4_1 C5_1 C6_1 -173.8(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 2.6(6) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.8(6) . . . . ?
C6_1 C7_1 C8_1 C3_1 -0.1(5) . . . . ?
C4_1 C3_1 C8_1 C7_1 1.2(5) . . . . ?
C2_1 C3_1 C8_1 C7_1 -177.5(3) . . . . ?
C1_1 C2_1 C9_1 C10_1 -0.8(5) . . . . ?
C3_1 C2_1 C9_1 C10_1 176.3(3) . . . . ?
C2_1 C9_1 C10_1 C11_1 0.3(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.6(6) . . . . ?
C10_1 C11_1 C12_1 C1_1 -1.1(6) . . . . ?
C2_1 C1_1 C12_1 C11_1 0.6(5) . . . . ?
Al1_4 C1_1 C12_1 C11_1 174.0(3) . . . . ?
C19_1 C14_1 C15_1 C16_1 0.2(5) . . . . ?
B1_4 C14_1 C15_1 C16_1 177.4(3) . . . . ?
C19_1 C14_1 C15_1 C21_1 178.7(3) . . . . ?
B1_4 C14_1 C15_1 C21_1 -4.2(5) . . . . ?
C14_1 C15_1 C16_1 C17_1 -0.5(5) . . . . ?
C21_1 C15_1 C16_1 C17_1 -179.0(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.3(5) . . . . ?
C15_1 C16_1 C17_1 C22_1 179.3(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 1.6(5) . . . . ?
C22_1 C17_1 C18_1 C19_1 -178.0(3) . . . . ?
C17_1 C18_1 C19_1 C14_1 -1.9(5) . . . . ?
C17_1 C18_1 C19_1 C20_1 177.4(3) . . . . ?
C15_1 C14_1 C19_1 C18_1 1.0(5) . . . . ?
B1_4 C14_1 C19_1 C18_1 -176.3(3) . . . . ?
C15_1 C14_1 C19_1 C20_1 -178.4(3) . . . . ?
B1_4 C14_1 C19_1 C20_1 4.4(5) . . . . ?
C26_1 C23_1 N1_4 B1_4 -6.8(5) . . . . ?
C25_1 C23_1 N1_4 B1_4 -127.2(4) . . . . ?
C24_1 C23_1 N1_4 B1_4 112.7(4) . . . . ?
C26_1 C23_1 N1_4 Al1_4 -173.1(3) . . . . ?
C25_1 C23_1 N1_4 Al1_4 66.5(4) . . . . ?
C24_1 C23_1 N1_4 Al1_4 -53.6(4) . . . . ?
O1_4 Al1_4 N1_4 B1_4 67.8(3) . . . . ?
C1_1 Al1_4 N1_4 B1_4 -54.3(3) . . . . ?
Br1_4 Al1_4 N1_4 B1_4 179.5(2) . . . . ?
O1_4 Al1_4 N1_4 C23_1 -123.9(3) . . . . ?
C1_1 Al1_4 N1_4 C23_1 114.1(3) . . . . ?
Br1_4 Al1_4 N1_4 C23_1 -12.1(3) . . . . ?
C23_1 N1_4 B1_4 C14_1 6.4(6) . . . . ?
Al1_4 N1_4 B1_4 C14_1 173.6(3) . . . . ?
C23_1 N1_4 B1_4 C4_1 -178.0(3) . . . . ?
Al1_4 N1_4 B1_4 C4_1 -10.7(4) . . . . ?
C15_1 C14_1 B1_4 N1_4 80.0(5) . . . . ?
C19_1 C14_1 B1_4 N1_4 -102.8(4) . . . . ?
C15_1 C14_1 B1_4 C4_1 -96.1(4) . . . . ?
C19_1 C14_1 B1_4 C4_1 81.0(4) . . . . ?
C3_1 C4_1 B1_4 N1_4 63.4(5) . . . . ?
C5_1 C4_1 B1_4 N1_4 -125.6(4) . . . . ?
C3_1 C4_1 B1_4 C14_1 -120.3(4) . . . . ?
C5_1 C4_1 B1_4 C14_1 50.7(4) . . . . ?
C2_3 C1_3 O1_4 C1_2 -53.9(19) . . . . ?
C2_3 C1_3 O1_4 Al1_4 123.9(13) . . . . ?
C2_2 C1_2 O1_4 C1_3 -55.8(10) . . . . ?
C2_2 C1_2 O1_4 C1_13 -67.8(11) . . . . ?
C2_2 C1_2 O1_4 Al1_4 126.2(3) . . . . ?
C2_13 C1_13 O1_4 C1_2 -76.9(17) . . . . ?
C2_13 C1_13 O1_4 Al1_4 87.6(16) . . . . ?
N1_4 Al1_4 O1_4 C1_3 10.1(11) . . . . ?
C1_1 Al1_4 O1_4 C1_3 130.7(11) . . . . ?
Br1_4 Al1_4 O1_4 C1_3 -116.5(11) . . . . ?
N1_4 Al1_4 O1_4 C1_2 -172.1(2) . . . . ?
C1_1 Al1_4 O1_4 C1_2 -51.5(3) . . . . ?
Br1_4 Al1_4 O1_4 C1_2 61.2(2) . . . . ?
N1_4 Al1_4 O1_4 C1_13 23.5(11) . . . . ?
C1_1 Al1_4 O1_4 C1_13 144.1(11) . . . . ?
Br1_4 Al1_4 O1_4 C1_13 -103.1(11) . . . . ?
C12_5 C1_5 C2_5 C9_5 1.3(5) . . . . ?
Al1_8 C1_5 C2_5 C9_5 175.1(3) . . . . ?
C12_5 C1_5 C2_5 C3_5 176.9(3) . . . . ?
Al1_8 C1_5 C2_5 C3_5 -9.3(4) . . . . ?
C9_5 C2_5 C3_5 C8_5 44.2(4) . . . . ?
C1_5 C2_5 C3_5 C8_5 -131.5(3) . . . . ?
C9_5 C2_5 C3_5 C4_5 -137.8(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 46.5(5) . . . . ?
C8_5 C3_5 C4_5 C5_5 0.5(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 -177.4(3) . . . . ?
C8_5 C3_5 C4_5 B1_8 -172.9(3) . . . . ?
C2_5 C3_5 C4_5 B1_8 9.1(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.5(5) . . . . ?
B1_8 C4_5 C5_5 C6_5 176.1(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 -2.5(5) . . . . ?
C5_5 C6_5 C7_5 C8_5 1.4(5) . . . . ?
C6_5 C7_5 C8_5 C3_5 0.6(5) . . . . ?
C4_5 C3_5 C8_5 C7_5 -1.5(5) . . . . ?
C2_5 C3_5 C8_5 C7_5 176.5(3) . . . . ?
C1_5 C2_5 C9_5 C10_5 -1.5(5) . . . . ?
C3_5 C2_5 C9_5 C10_5 -177.1(3) . . . . ?
C2_5 C9_5 C10_5 C11_5 1.3(5) . . . . ?
C9_5 C10_5 C11_5 C12_5 -1.1(6) . . . . ?
C10_5 C11_5 C12_5 C1_5 1.0(5) . . . . ?
C2_5 C1_5 C12_5 C11_5 -1.1(5) . . . . ?
Al1_8 C1_5 C12_5 C11_5 -174.7(3) . . . . ?
C2_17 C1_17 O1_8 C1_16 -65.8(13) . . . . ?
C2_17 C1_17 O1_8 Al1_8 118.4(6) . . . . ?
C2_7 C1_7 O1_8 C1_6 66.5(8) . . . . ?
C2_7 C1_7 O1_8 Al1_8 -98.8(6) . . . . ?
C2_6 C1_6 O1_8 C1_7 47.8(6) . . . . ?
C2_6 C1_6 O1_8 Al1_8 -145.3(3) . . . . ?
C2_16 C1_16 O1_8 C1_17 -56.8(19) . . . . ?
C2_16 C1_16 O1_8 Al1_8 118.7(15) . . . . ?
C1_17 O1_8 Al1_8 N1_8 -58.7(5) . . . . ?
C1_7 O1_8 Al1_8 N1_8 -22.9(5) . . . . ?
C1_6 O1_8 Al1_8 N1_8 171.3(2) . . . . ?
C1_16 O1_8 Al1_8 N1_8 125.8(11) . . . . ?
C1_17 O1_8 Al1_8 C1_5 -179.3(5) . . . . ?
C1_7 O1_8 Al1_8 C1_5 -143.4(5) . . . . ?
C1_6 O1_8 Al1_8 C1_5 50.7(3) . . . . ?
C1_16 O1_8 Al1_8 C1_5 5.2(11) . . . . ?
C1_17 O1_8 Al1_8 Br1_8 66.4(5) . . . . ?
C1_7 O1_8 Al1_8 Br1_8 102.3(4) . . . . ?
C1_6 O1_8 Al1_8 Br1_8 -63.6(3) . . . . ?
C1_16 O1_8 Al1_8 Br1_8 -109.1(11) . . . . ?
C5_5 C4_5 B1_8 N1_8 120.2(4) . . . . ?
C3_5 C4_5 B1_8 N1_8 -66.2(5) . . . . ?
C5_5 C4_5 B1_8 C14_5 -55.5(4) . . . . ?
C3_5 C4_5 B1_8 C14_5 118.1(4) . . . . ?
C14_5 B1_8 N1_8 C23_5 -3.8(6) . . . . ?
C4_5 B1_8 N1_8 C23_5 -178.6(3) . . . . ?
C14_5 B1_8 N1_8 Al1_8 -170.9(3) . . . . ?
C4_5 B1_8 N1_8 Al1_8 14.2(4) . . . . ?
O1_8 Al1_8 N1_8 B1_8 -67.4(3) . . . . ?
C1_5 Al1_8 N1_8 B1_8 54.3(3) . . . . ?
Br1_8 Al1_8 N1_8 B1_8 -176.7(2) . . . . ?
O1_8 Al1_8 N1_8 C23_5 124.3(2) . . . . ?
C1_5 Al1_8 N1_8 C23_5 -114.0(3) . . . . ?
Br1_8 Al1_8 N1_8 C23_5 15.0(3) . . . . ?
N1_8 B1_8 C14_5 C19_5 -79.1(5) . . . . ?
C4_5 B1_8 C14_5 C19_5 96.2(4) . . . . ?
N1_8 B1_8 C14_5 C15_5 103.5(4) . . . . ?
C4_5 B1_8 C14_5 C15_5 -81.1(4) . . . . ?
C19_5 C14_5 C15_5 C16_5 0.2(5) . . . . ?
B1_8 C14_5 C15_5 C16_5 177.7(3) . . . . ?
C19_5 C14_5 C15_5 C22_5 177.6(3) . . . . ?
B1_8 C14_5 C15_5 C22_5 -4.9(4) . . . . ?
C14_5 C15_5 C16_5 C17_5 0.9(5) . . . . ?
C22_5 C15_5 C16_5 C17_5 -176.5(3) . . . . ?
C15_5 C16_5 C17_5 C18_5 -1.1(5) . . . . ?
C15_5 C16_5 C17_5 C21_5 176.7(3) . . . . ?
C16_5 C17_5 C18_5 C19_5 0.1(5) . . . . ?
C21_5 C17_5 C18_5 C19_5 -177.6(3) . . . . ?
C15_5 C14_5 C19_5 C18_5 -1.1(5) . . . . ?
B1_8 C14_5 C19_5 C18_5 -178.4(3) . . . . ?
C15_5 C14_5 C19_5 C20_5 -178.0(3) . . . . ?
B1_8 C14_5 C19_5 C20_5 4.7(5) . . . . ?
C17_5 C18_5 C19_5 C14_5 0.9(5) . . . . ?
C17_5 C18_5 C19_5 C20_5 178.0(3) . . . . ?
B1_8 N1_8 C23_5 C25_5 122.3(4) . . . . ?
Al1_8 N1_8 C23_5 C25_5 -71.7(3) . . . . ?
B1_8 N1_8 C23_5 C26_5 1.8(5) . . . . ?
Al1_8 N1_8 C23_5 C26_5 167.9(3) . . . . ?
B1_8 N1_8 C23_5 C24_5 -117.1(4) . . . . ?
Al1_8 N1_8 C23_5 C24_5 49.0(3) . . . . ?
C6_110 C1_110 C2_110 C3_110 -6.9(17) . . . . ?
C1_110 C2_110 C3_110 C4_110 0.5(18) . . . . ?
C2_110 C3_110 C4_110 C5_110 6.3(15) . . . . ?
C3_110 C4_110 C5_110 C6_110 -6.9(13) . . . . ?
C2_110 C1_110 C6_110 C5_110 6.1(18) . . . . ?
C4_110 C5_110 C6_110 C1_110 1.1(17) . . . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_ReDr003_a
_database_code_depnum_ccdc_archive 'CCDC 2088755'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 Al Br N2'
_chemical_formula_sum            'C19 H18 Al Br N2'
_chemical_formula_weight         381.24

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4472(3)
_cell_length_b                   14.5331(5)
_cell_length_c                   14.8704(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.110(2)
_cell_angle_gamma                90
_cell_volume                     1762.43(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5999
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.78


_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    1.437
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    2.383
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0760
-1.00 -1.00 0.00 0.0550
0.00 -1.00 1.00 0.0110
0.00 1.00 -1.00 0.0930
0.00 1.00 0.00 0.1330
-1.00 1.00 0.00 0.0440
0.00 0.00 1.00 0.0280
1.00 0.00 -1.00 0.0640
-1.00 0.00 1.00 0.0550

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(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            18017
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         26.372
_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             3600
_reflns_number_gt                2934
_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)+(0.0297P)²+1.2415P] 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         3600
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.2493(4) 0.2128(2) 0.7210(2) 0.0271(7) Uani 1 1 d . . . . .
C2_1 C 0.2746(4) 0.26215(19) 0.8059(2) 0.0268(7) Uani 1 1 d . . . . .
C3_1 C 0.4230(4) 0.32310(19) 0.8335(2) 0.0267(7) Uani 1 1 d . . . . .
C4_1 C 0.5253(4) 0.32671(19) 0.7715(2) 0.0273(7) Uani 1 1 d . . . . .
C5_1 C 0.6694(4) 0.3780(2) 0.7985(2) 0.0328(7) Uani 1 1 d . . . . .
H5_1 H 0.739656 0.380872 0.758076 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.7135(4) 0.4252(2) 0.8829(2) 0.0364(8) Uani 1 1 d . . . . .
H6_1 H 0.813520 0.458711 0.900020 0.044 Uiso 1 1 calc R U . . .
C7_1 C 0.6102(4) 0.4229(2) 0.9416(2) 0.0363(8) Uani 1 1 d . . . . .
H7_1 H 0.638049 0.456117 0.998655 0.044 Uiso 1 1 calc R U . . .
C8_1 C 0.4655(4) 0.3720(2) 0.9171(2) 0.0338(8) Uani 1 1 d . . . . .
H8_1 H 0.395262 0.370534 0.957601 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.1631(4) 0.2522(2) 0.8611(2) 0.0351(8) Uani 1 1 d . . . . .
H9_1 H 0.178844 0.286262 0.917282 0.042 Uiso 1 1 calc R U . . .
C10_1 C 0.0308(4) 0.1931(2) 0.8339(3) 0.0381(8) Uani 1 1 d . . . . .
H10_1 H -0.044980 0.187914 0.870929 0.046 Uiso 1 1 calc R U . . .
C11_1 C 0.0079(4) 0.1417(2) 0.7534(3) 0.0366(8) Uani 1 1 d . . . . .
H11_1 H -0.080679 0.099389 0.736399 0.044 Uiso 1 1 calc R U . . .
C12_1 C 0.1161(4) 0.1522(2) 0.6969(2) 0.0310(7) Uani 1 1 d . . . . .
H12_1 H 0.098627 0.117493 0.641029 0.037 Uiso 1 1 calc R U . . .
Al1_2 Al 0.41461(11) 0.25800(6) 0.65996(7) 0.0265(2) Uani 1 1 d . . . . .
Br1_2 Br 0.55740(3) 0.15427(2) 0.58733(2) 0.02602(10) Uani 1 1 d . . . . .
N1_3 N 0.3210(3) 0.34783(16) 0.56409(18) 0.0259(5) Uani 1 1 d . . . . .
C1_3 C 0.2267(4) 0.3248(2) 0.4789(2) 0.0276(7) Uani 1 1 d . . . . .
H1_3 H 0.216014 0.261379 0.463021 0.033 Uiso 1 1 calc R U . . .
N2_3 N 0.0821(3) 0.54612(16) 0.37303(19) 0.0295(6) Uani 1 1 d . . . . .
C3_3 C 0.1601(3) 0.48233(19) 0.4347(2) 0.0258(7) Uani 1 1 d . . . . .
C4_3 C 0.2609(4) 0.5062(2) 0.5227(2) 0.0292(7) Uani 1 1 d . . . . .
H4_3 H 0.276563 0.569161 0.539954 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.3362(4) 0.4396(2) 0.5833(2) 0.0303(7) Uani 1 1 d . . . . .
H5_3 H 0.403144 0.458169 0.642262 0.036 Uiso 1 1 calc R U . . .
C6_3 C -0.0289(4) 0.5189(2) 0.2843(2) 0.0369(8) Uani 1 1 d . . . . .
H6A_3 H -0.079114 0.573812 0.250458 0.055 Uiso 1 1 calc R U . . .
H6B_3 H -0.114817 0.478801 0.295929 0.055 Uiso 1 1 calc R U . . .
H6C_3 H 0.032709 0.485642 0.247124 0.055 Uiso 1 1 calc R U . . .
C7_3 C 0.1043(4) 0.6442(2) 0.3955(3) 0.0368(8) Uani 1 1 d . . . . .
H7A_3 H 0.047161 0.680711 0.341396 0.055 Uiso 1 1 calc R U . . .
H7B_3 H 0.221459 0.659118 0.411920 0.055 Uiso 1 1 calc R U . . .
H7C_3 H 0.059105 0.658281 0.448323 0.055 Uiso 1 1 calc R U . . .
C2_3 C 0.1459(4) 0.3868(2) 0.4143(2) 0.0284(7) Uani 1 1 d . . . . .
H2_3 H 0.080231 0.366190 0.355797 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C12_1 1.400(4) . ?
C1_1 C2_1 1.418(4) . ?
C1_1 Al1_2 1.966(3) . ?
C2_1 C9_1 1.409(4) . ?
C2_1 C3_1 1.502(4) . ?
C3_1 C8_1 1.394(4) . ?
C3_1 C4_1 1.419(4) . ?
C4_1 C5_1 1.394(4) . ?
C4_1 Al1_2 1.953(3) . ?
C5_1 C6_1 1.393(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.387(5) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.394(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.383(5) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.382(5) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.402(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
Al1_2 N1_3 1.943(3) . ?
Al1_2 Br1_2 2.3607(9) . ?
N1_3 C1_3 1.351(4) . ?
N1_3 C5_3 1.363(4) . ?
C1_3 C2_3 1.364(4) . ?
C1_3 H1_3 0.9500 . ?
N2_3 C3_3 1.349(4) . ?
N2_3 C6_3 1.460(4) . ?
N2_3 C7_3 1.464(4) . ?
C3_3 C4_3 1.406(4) . ?
C3_3 C2_3 1.419(4) . ?
C4_3 C5_3 1.362(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C2_3 H2_3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12_1 C1_1 C2_1 118.1(3) . . ?
C12_1 C1_1 Al1_2 135.4(3) . . ?
C2_1 C1_1 Al1_2 106.3(2) . . ?
C9_1 C2_1 C1_1 119.9(3) . . ?
C9_1 C2_1 C3_1 122.5(3) . . ?
C1_1 C2_1 C3_1 117.6(3) . . ?
C8_1 C3_1 C4_1 120.1(3) . . ?
C8_1 C3_1 C2_1 123.2(3) . . ?
C4_1 C3_1 C2_1 116.7(3) . . ?
C5_1 C4_1 C3_1 117.8(3) . . ?
C5_1 C4_1 Al1_2 135.0(2) . . ?
C3_1 C4_1 Al1_2 107.2(2) . . ?
C6_1 C5_1 C4_1 122.1(3) . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C7_1 C6_1 C5_1 119.4(3) . . ?
C7_1 C6_1 H6_1 120.3 . . ?
C5_1 C6_1 H6_1 120.3 . . ?
C6_1 C7_1 C8_1 120.0(3) . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C7_1 C8_1 C3_1 120.6(3) . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C3_1 C8_1 H8_1 119.7 . . ?
C10_1 C9_1 C2_1 120.3(3) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C2_1 C9_1 H9_1 119.8 . . ?
C11_1 C10_1 C9_1 120.6(3) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C10_1 C11_1 C12_1 119.6(3) . . ?
C10_1 C11_1 H11_1 120.2 . . ?
C12_1 C11_1 H11_1 120.2 . . ?
C1_1 C12_1 C11_1 121.4(3) . . ?
C1_1 C12_1 H12_1 119.3 . . ?
C11_1 C12_1 H12_1 119.3 . . ?
N1_3 Al1_2 C4_1 107.03(12) . . ?
N1_3 Al1_2 C1_1 111.18(12) . . ?
C4_1 Al1_2 C1_1 91.09(13) . . ?
N1_3 Al1_2 Br1_2 104.60(8) . . ?
C4_1 Al1_2 Br1_2 121.77(9) . . ?
C1_1 Al1_2 Br1_2 120.45(9) . . ?
C1_3 N1_3 C5_3 116.1(3) . . ?
C1_3 N1_3 Al1_2 123.3(2) . . ?
C5_3 N1_3 Al1_2 120.4(2) . . ?
N1_3 C1_3 C2_3 124.2(3) . . ?
N1_3 C1_3 H1_3 117.9 . . ?
C2_3 C1_3 H1_3 117.9 . . ?
C3_3 N2_3 C6_3 120.8(3) . . ?
C3_3 N2_3 C7_3 120.2(3) . . ?
C6_3 N2_3 C7_3 119.0(3) . . ?
N2_3 C3_3 C4_3 122.2(3) . . ?
N2_3 C3_3 C2_3 121.8(3) . . ?
C4_3 C3_3 C2_3 116.0(3) . . ?
C5_3 C4_3 C3_3 120.4(3) . . ?
C5_3 C4_3 H4_3 119.8 . . ?
C3_3 C4_3 H4_3 119.8 . . ?
C4_3 C5_3 N1_3 123.7(3) . . ?
C4_3 C5_3 H5_3 118.2 . . ?
N1_3 C5_3 H5_3 118.2 . . ?
N2_3 C6_3 H6A_3 109.5 . . ?
N2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N2_3 C7_3 H7A_3 109.5 . . ?
N2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C1_3 C2_3 C3_3 119.8(3) . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C3_3 C2_3 H2_3 120.1 . . ?

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
C12_1 C1_1 C2_1 C9_1 -2.6(4) . . . . ?
Al1_2 C1_1 C2_1 C9_1 173.1(2) . . . . ?
C12_1 C1_1 C2_1 C3_1 176.8(3) . . . . ?
Al1_2 C1_1 C2_1 C3_1 -7.4(3) . . . . ?
C9_1 C2_1 C3_1 C8_1 2.3(5) . . . . ?
C1_1 C2_1 C3_1 C8_1 -177.1(3) . . . . ?
C9_1 C2_1 C3_1 C4_1 179.9(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.5(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.8(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -175.9(3) . . . . ?
C8_1 C3_1 C4_1 Al1_2 -175.5(2) . . . . ?
C2_1 C3_1 C4_1 Al1_2 6.8(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.4(5) . . . . ?
Al1_2 C4_1 C5_1 C6_1 176.0(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.2(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 1.5(5) . . . . ?
C6_1 C7_1 C8_1 C3_1 -0.1(5) . . . . ?
C4_1 C3_1 C8_1 C7_1 -1.5(5) . . . . ?
C2_1 C3_1 C8_1 C7_1 176.0(3) . . . . ?
C1_1 C2_1 C9_1 C10_1 1.3(5) . . . . ?
C3_1 C2_1 C9_1 C10_1 -178.1(3) . . . . ?
C2_1 C9_1 C10_1 C11_1 1.3(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 -2.5(5) . . . . ?
C2_1 C1_1 C12_1 C11_1 1.4(4) . . . . ?
Al1_2 C1_1 C12_1 C11_1 -172.8(2) . . . . ?
C10_1 C11_1 C12_1 C1_1 1.1(5) . . . . ?
C5_3 N1_3 C1_3 C2_3 -1.5(4) . . . . ?
Al1_2 N1_3 C1_3 C2_3 172.8(2) . . . . ?
C6_3 N2_3 C3_3 C4_3 -176.6(3) . . . . ?
C7_3 N2_3 C3_3 C4_3 1.7(4) . . . . ?
C6_3 N2_3 C3_3 C2_3 3.8(4) . . . . ?
C7_3 N2_3 C3_3 C2_3 -178.0(3) . . . . ?
N2_3 C3_3 C4_3 C5_3 179.4(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.0(4) . . . . ?
C3_3 C4_3 C5_3 N1_3 0.3(5) . . . . ?
C1_3 N1_3 C5_3 C4_3 1.0(4) . . . . ?
Al1_2 N1_3 C5_3 C4_3 -173.5(2) . . . . ?
N1_3 C1_3 C2_3 C3_3 0.8(5) . . . . ?
N2_3 C3_3 C2_3 C1_3 -179.9(3) . . . . ?
C4_3 C3_3 C2_3 C1_3 0.5(4) . . . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_ReDr002_a
_database_code_depnum_ccdc_archive 'CCDC 2088752'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 Al Br N2'
_chemical_formula_sum            'C21 H24 Al Br N2'
_chemical_formula_weight         411.31

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'
Br Br -0.2901 2.4595 '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                   8.3702(2)
_cell_length_b                   23.2949(6)
_cell_length_c                   20.4550(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.1890(10)
_cell_angle_gamma                90
_cell_volume                     3947.71(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      32.50


_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    1.384
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    2.133
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_T_max  0.5662
_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 0.00 1.00 0.1140
0.00 0.00 -1.00 0.1250
0.00 -1.00 -1.00 0.1000
0.00 1.00 1.00 0.1080
0.00 -1.00 1.00 0.1170
0.00 1.00 -1.00 0.1560
1.00 1.00 1.00 0.1360
1.00 0.00 1.00 0.1320
-1.00 -1.00 1.00 0.0950
1.00 1.00 -1.00 0.1100
-1.00 0.00 0.00 0.0890
1.00 0.00 0.00 0.1150
1.00 -1.00 1.00 0.1290
-1.00 1.00 -1.00 0.0980
-1.00 0.00 1.00 0.0760
1.00 0.00 -1.00 0.1020
-1.00 1.00 0.00 0.0870
1.00 -1.00 0.00 0.1040
0.00 -1.00 0.00 0.1170
0.00 1.00 0.00 0.1340

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(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            28111
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8045
_reflns_number_gt                7045
_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. V8.38A (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)+(0.0376P)²+3.5987P] 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         8045
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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 1.0826(3) 0.22349(10) 0.51213(12) 0.0271(5) Uani 1 1 d . . . . .
C2_1 C 1.1793(3) 0.17964(10) 0.54592(12) 0.0281(5) Uani 1 1 d . . . . .
C3_1 C 1.2047(3) 0.18152(10) 0.62029(12) 0.0276(5) Uani 1 1 d . . . . .
C4_1 C 1.1361(3) 0.22842(10) 0.65063(11) 0.0268(5) Uani 1 1 d . . . . .
C5_1 C 1.1713(3) 0.23300(11) 0.71931(12) 0.0311(5) Uani 1 1 d . . . . .
H5_1 H 1.130571 0.264965 0.740593 0.037 Uiso 1 1 calc R U . . .
C6_1 C 1.2637(3) 0.19242(12) 0.75757(13) 0.0363(6) Uani 1 1 d . . . . .
H6_1 H 1.284351 0.196465 0.804220 0.044 Uiso 1 1 calc R U . . .
C7_1 C 1.3255(3) 0.14599(12) 0.72695(14) 0.0398(6) Uani 1 1 d . . . . .
H7_1 H 1.386537 0.117524 0.752743 0.048 Uiso 1 1 calc R U . . .
C8_1 C 1.2983(3) 0.14108(11) 0.65888(13) 0.0357(6) Uani 1 1 d . . . . .
H8_1 H 1.343819 0.109798 0.638143 0.043 Uiso 1 1 calc R U . . .
C9_1 C 1.2552(3) 0.13890(11) 0.51075(13) 0.0352(6) Uani 1 1 d . . . . .
H9_1 H 1.316410 0.108944 0.533747 0.042 Uiso 1 1 calc R U . . .
C10_1 C 1.2416(3) 0.14194(12) 0.44229(14) 0.0393(6) Uani 1 1 d . . . . .
H10_1 H 1.293326 0.114065 0.418661 0.047 Uiso 1 1 calc R U . . .
C11_1 C 1.1521(3) 0.18582(12) 0.40837(13) 0.0360(6) Uani 1 1 d . . . . .
H11_1 H 1.145174 0.188656 0.361723 0.043 Uiso 1 1 calc R U . . .
C12_1 C 1.0735(3) 0.22531(11) 0.44308(12) 0.0318(5) Uani 1 1 d . . . . .
H12_1 H 1.011100 0.254641 0.419363 0.038 Uiso 1 1 calc R U . . .
Al1_2 Al 1.00844(8) 0.27366(3) 0.57969(3) 0.02403(15) Uani 1 1 d . . . . .
Br1_2 Br 1.08645(3) 0.37150(2) 0.56946(2) 0.02919(7) Uani 1 1 d . . . . .
N1_2 N 0.6456(2) 0.28195(9) 0.53227(9) 0.0276(4) Uani 1 1 d . . . . .
C1_2 C 0.4978(3) 0.28160(12) 0.55419(13) 0.0371(6) Uani 1 1 d . . . . .
H1_2 H 0.395401 0.284204 0.527535 0.044 Uiso 1 1 calc R U . . .
C2_2 C 0.7664(3) 0.27666(10) 0.58343(11) 0.0241(5) Uani 1 1 d . . . . .
N2_2 N 0.6898(2) 0.27387(8) 0.63765(9) 0.0266(4) Uani 1 1 d . . . . .
C3_2 C 0.5249(3) 0.27692(12) 0.62015(13) 0.0363(6) Uani 1 1 d . . . . .
H3_2 H 0.445879 0.275900 0.649162 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.7745(3) 0.27021(10) 0.70622(11) 0.0285(5) Uani 1 1 d . . . . .
H1_3 H 0.873328 0.246237 0.705522 0.034 Uiso 1 1 calc R U . . .
C2_3 C 0.8289(3) 0.32959(11) 0.73076(12) 0.0354(6) Uani 1 1 d . . . . .
H2A_3 H 0.888216 0.326654 0.775521 0.053 Uiso 1 1 calc R U . . .
H2B_3 H 0.734232 0.354267 0.731300 0.053 Uiso 1 1 calc R U . . .
H2C_3 H 0.899200 0.346159 0.701277 0.053 Uiso 1 1 calc R U . . .
C3_3 C 0.6701(3) 0.24063(12) 0.75080(13) 0.0390(6) Uani 1 1 d . . . . .
H3A_3 H 0.734658 0.232525 0.793623 0.059 Uiso 1 1 calc R U . . .
H3B_3 H 0.628465 0.204569 0.730360 0.059 Uiso 1 1 calc R U . . .
H3C_3 H 0.579538 0.265685 0.757240 0.059 Uiso 1 1 calc R U . . .
C4_3 C 0.6678(3) 0.28331(11) 0.46175(11) 0.0302(5) Uani 1 1 d . . . . .
H4_3 H 0.783742 0.292214 0.459349 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.6316(4) 0.22428(12) 0.43230(13) 0.0468(7) Uani 1 1 d . . . . .
H5A_3 H 0.649131 0.224384 0.385947 0.070 Uiso 1 1 calc R U . . .
H5B_3 H 0.518971 0.214278 0.435011 0.070 Uiso 1 1 calc R U . . .
H5C_3 H 0.703112 0.195981 0.456892 0.070 Uiso 1 1 calc R U . . .
C6_3 C 0.5658(3) 0.33015(13) 0.42541(13) 0.0405(6) Uani 1 1 d . . . . .
H6A_3 H 0.588603 0.332412 0.379800 0.061 Uiso 1 1 calc R U . . .
H6B_3 H 0.591459 0.367004 0.447552 0.061 Uiso 1 1 calc R U . . .
H6C_3 H 0.451284 0.321368 0.425363 0.061 Uiso 1 1 calc R U . . .
C1_4 C 0.2882(3) 0.52978(10) 0.69393(12) 0.0266(5) Uani 1 1 d . . . . .
C2_4 C 0.2202(3) 0.57348(10) 0.72932(12) 0.0281(5) Uani 1 1 d . . . . .
C3_4 C 0.2649(3) 0.57453(10) 0.80287(12) 0.0282(5) Uani 1 1 d . . . . .
C4_4 C 0.3713(3) 0.53111(10) 0.83171(12) 0.0279(5) Uani 1 1 d . . . . .
C5_4 C 0.4053(3) 0.52978(12) 0.90075(12) 0.0344(6) Uani 1 1 d . . . . .
H5_4 H 0.472291 0.500098 0.921301 0.041 Uiso 1 1 calc R U . . .
C6_4 C 0.3439(3) 0.57057(13) 0.94018(14) 0.0412(6) Uani 1 1 d . . . . .
H6_4 H 0.371743 0.569296 0.986830 0.049 Uiso 1 1 calc R U . . .
C7_4 C 0.2418(4) 0.61310(12) 0.91097(15) 0.0433(7) Uani 1 1 d . . . . .
H7_4 H 0.199579 0.641094 0.937626 0.052 Uiso 1 1 calc R U . . .
C8_4 C 0.2014(3) 0.61476(11) 0.84293(14) 0.0371(6) Uani 1 1 d . . . . .
H8_4 H 0.129721 0.643547 0.823251 0.045 Uiso 1 1 calc R U . . .
C9_4 C 0.1090(3) 0.61226(11) 0.69571(14) 0.0361(6) Uani 1 1 d . . . . .
H9_4 H 0.064358 0.641822 0.719500 0.043 Uiso 1 1 calc R U . . .
C10_4 C 0.0641(3) 0.60764(12) 0.62797(15) 0.0417(7) Uani 1 1 d . . . . .
H10_4 H -0.010342 0.634325 0.605606 0.050 Uiso 1 1 calc R U . . .
C11_4 C 0.1269(3) 0.56443(12) 0.59270(14) 0.0387(6) Uani 1 1 d . . . . .
H11_4 H 0.094984 0.561124 0.546393 0.046 Uiso 1 1 calc R U . . .
C12_4 C 0.2371(3) 0.52595(11) 0.62571(12) 0.0310(5) Uani 1 1 d . . . . .
H12_4 H 0.278943 0.496168 0.601336 0.037 Uiso 1 1 calc R U . . .
Al1_5 Al 0.43253(8) 0.48394(3) 0.75889(3) 0.02323(15) Uani 1 1 d . . . . .
Br1_5 Br 0.36544(3) 0.38450(2) 0.76543(2) 0.02779(7) Uani 1 1 d . . . . .
N1_5 N 0.7331(2) 0.48188(8) 0.68939(9) 0.0249(4) Uani 1 1 d . . . . .
C2_5 C 0.8984(3) 0.47657(10) 0.70089(12) 0.0290(5) Uani 1 1 d . . . . .
H2_5 H 0.969249 0.475061 0.668544 0.035 Uiso 1 1 calc R U . . .
N2_5 N 0.8001(2) 0.47800(8) 0.79440(9) 0.0240(4) Uani 1 1 d . . . . .
C3_5 C 0.9404(3) 0.47392(10) 0.76685(12) 0.0279(5) Uani 1 1 d . . . . .
H3_5 H 1.046566 0.469986 0.789969 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.6706(3) 0.48253(9) 0.74695(11) 0.0228(4) Uani 1 1 d . . . . .
C1_6 C 0.7920(3) 0.47451(11) 0.86603(11) 0.0290(5) Uani 1 1 d . . . A 1
H1_6 H 0.684991 0.490069 0.873831 0.035 Uiso 1 1 calc R U . A 1
C2_6 C 0.8010(4) 0.41244(12) 0.88808(13) 0.0442(7) Uani 1 1 d . . . A 1
H2A_6 H 0.797772 0.410492 0.935733 0.066 Uiso 1 1 calc R U . A 1
H2B_6 H 0.901938 0.395400 0.878199 0.066 Uiso 1 1 calc R U . A 1
H2C_6 H 0.709221 0.391227 0.864592 0.066 Uiso 1 1 calc R U . A 1
C3_6 C 0.9225(4) 0.51127(13) 0.90478(13) 0.0429(7) Uani 1 1 d . . . A 1
H3A_6 H 0.904747 0.513210 0.951060 0.064 Uiso 1 1 calc R U . A 1
H3B_6 H 0.918439 0.550051 0.886056 0.064 Uiso 1 1 calc R U . A 1
H3C_6 H 1.028513 0.494251 0.902222 0.064 Uiso 1 1 calc R U . A 1
C4_6 C 0.6349(3) 0.48399(11) 0.62328(11) 0.0291(5) Uani 1 1 d . . . B 1
H4_6 H 0.528717 0.501890 0.628343 0.035 Uiso 1 1 calc R U . B 1
C5_6 C 0.7132(5) 0.5205(2) 0.57594(18) 0.0891(16) Uani 1 1 d . . . B 1
H5A_6 H 0.644565 0.521212 0.532924 0.134 Uiso 1 1 calc R U . B 1
H5B_6 H 0.818830 0.504379 0.570860 0.134 Uiso 1 1 calc R U . B 1
H5C_6 H 0.727043 0.559694 0.593270 0.134 Uiso 1 1 calc R U . B 1
C6_6 C 0.6027(6) 0.42489(15) 0.59690(18) 0.0815(14) Uani 1 1 d . . . B 1
H6A_6 H 0.521196 0.426422 0.557463 0.122 Uiso 1 1 calc R U . B 1
H6B_6 H 0.562988 0.400959 0.630564 0.122 Uiso 1 1 calc R U . B 1
H6C_6 H 0.702645 0.408400 0.585323 0.122 Uiso 1 1 calc R U . B 1


_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 C12_1 1.404(3) . ?
C1_1 C2_1 1.420(3) . ?
C1_1 Al1_2 1.976(2) . ?
C2_1 C9_1 1.397(3) . ?
C2_1 C3_1 1.506(3) . ?
C3_1 C8_1 1.396(3) . ?
C3_1 C4_1 1.418(3) . ?
C4_1 C5_1 1.398(3) . ?
C4_1 Al1_2 1.979(2) . ?
C5_1 C6_1 1.390(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.386(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.383(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.390(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.392(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.385(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
Al1_2 C2_2 2.040(2) . ?
Al1_2 Br1_2 2.3881(7) . ?
N1_2 C2_2 1.353(3) . ?
N1_2 C1_2 1.375(3) . ?
N1_2 C4_3 1.481(3) . ?
C1_2 C3_2 1.340(4) . ?
C1_2 H1_2 0.9500 . ?
C2_2 N2_2 1.359(3) . ?
N2_2 C3_2 1.377(3) . ?
N2_2 C1_3 1.481(3) . ?
C3_2 H3_2 0.9500 . ?
C1_3 C3_3 1.516(3) . ?
C1_3 C2_3 1.519(3) . ?
C1_3 H1_3 1.0000 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 C6_3 1.514(4) . ?
C4_3 C5_3 1.515(4) . ?
C4_3 H4_3 1.0000 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C1_4 C12_4 1.403(3) . ?
C1_4 C2_4 1.415(3) . ?
C1_4 Al1_5 1.977(2) . ?
C2_4 C9_4 1.404(3) . ?
C2_4 C3_4 1.498(3) . ?
C3_4 C8_4 1.399(3) . ?
C3_4 C4_4 1.419(3) . ?
C4_4 C5_4 1.401(3) . ?
C4_4 Al1_5 1.976(2) . ?
C5_4 C6_4 1.391(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.387(4) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.385(4) . ?
C7_4 H7_4 0.9500 . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.387(4) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.385(4) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.390(4) . ?
C11_4 H11_4 0.9500 . ?
C12_4 H12_4 0.9500 . ?
Al1_5 C1_5 2.042(2) . ?
Al1_5 Br1_5 2.3917(7) . ?
N1_5 C1_5 1.355(3) . ?
N1_5 C2_5 1.375(3) . ?
N1_5 C4_6 1.480(3) . ?
C2_5 C3_5 1.346(3) . ?
C2_5 H2_5 0.9500 . ?
N2_5 C1_5 1.352(3) . ?
N2_5 C3_5 1.376(3) . ?
N2_5 C1_6 1.479(3) . ?
C3_5 H3_5 0.9500 . ?
C1_6 C2_6 1.513(4) . ?
C1_6 C3_6 1.519(4) . ?
C1_6 H1_6 1.0000 . ?
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 C6_6 1.489(4) . ?
C4_6 C5_6 1.507(4) . ?
C4_6 H4_6 1.0000 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_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
C12_1 C1_1 C2_1 117.2(2) . . ?
C12_1 C1_1 Al1_2 135.06(19) . . ?
C2_1 C1_1 Al1_2 107.40(17) . . ?
C9_1 C2_1 C1_1 120.5(2) . . ?
C9_1 C2_1 C3_1 122.0(2) . . ?
C1_1 C2_1 C3_1 117.3(2) . . ?
C8_1 C3_1 C4_1 120.1(2) . . ?
C8_1 C3_1 C2_1 122.6(2) . . ?
C4_1 C3_1 C2_1 117.2(2) . . ?
C5_1 C4_1 C3_1 117.3(2) . . ?
C5_1 C4_1 Al1_2 135.29(19) . . ?
C3_1 C4_1 Al1_2 107.43(16) . . ?
C6_1 C5_1 C4_1 122.3(2) . . ?
C6_1 C5_1 H5_1 118.8 . . ?
C4_1 C5_1 H5_1 118.8 . . ?
C7_1 C6_1 C5_1 119.3(2) . . ?
C7_1 C6_1 H6_1 120.3 . . ?
C5_1 C6_1 H6_1 120.3 . . ?
C8_1 C7_1 C6_1 120.0(2) . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C7_1 C8_1 C3_1 120.8(2) . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C3_1 C8_1 H8_1 119.6 . . ?
C10_1 C9_1 C2_1 120.4(2) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C2_1 C9_1 H9_1 119.8 . . ?
C11_1 C10_1 C9_1 120.0(2) . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C12_1 C11_1 C10_1 119.6(2) . . ?
C12_1 C11_1 H11_1 120.2 . . ?
C10_1 C11_1 H11_1 120.2 . . ?
C11_1 C12_1 C1_1 122.3(2) . . ?
C11_1 C12_1 H12_1 118.9 . . ?
C1_1 C12_1 H12_1 118.9 . . ?
C1_1 Al1_2 C4_1 90.41(10) . . ?
C1_1 Al1_2 C2_2 117.34(10) . . ?
C4_1 Al1_2 C2_2 115.24(10) . . ?
C1_1 Al1_2 Br1_2 112.71(7) . . ?
C4_1 Al1_2 Br1_2 116.52(7) . . ?
C2_2 Al1_2 Br1_2 104.83(7) . . ?
C2_2 N1_2 C1_2 110.81(19) . . ?
C2_2 N1_2 C4_3 124.84(19) . . ?
C1_2 N1_2 C4_3 124.2(2) . . ?
C3_2 C1_2 N1_2 107.3(2) . . ?
C3_2 C1_2 H1_2 126.3 . . ?
N1_2 C1_2 H1_2 126.3 . . ?
N1_2 C2_2 N2_2 104.37(19) . . ?
N1_2 C2_2 Al1_2 127.66(16) . . ?
N2_2 C2_2 Al1_2 127.97(16) . . ?
C2_2 N2_2 C3_2 110.9(2) . . ?
C2_2 N2_2 C1_3 123.91(19) . . ?
C3_2 N2_2 C1_3 125.1(2) . . ?
C1_2 C3_2 N2_2 106.6(2) . . ?
C1_2 C3_2 H3_2 126.7 . . ?
N2_2 C3_2 H3_2 126.7 . . ?
N2_2 C1_3 C3_3 110.9(2) . . ?
N2_2 C1_3 C2_3 109.94(19) . . ?
C3_3 C1_3 C2_3 112.7(2) . . ?
N2_2 C1_3 H1_3 107.7 . . ?
C3_3 C1_3 H1_3 107.7 . . ?
C2_3 C1_3 H1_3 107.7 . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
N1_2 C4_3 C6_3 110.7(2) . . ?
N1_2 C4_3 C5_3 108.8(2) . . ?
C6_3 C4_3 C5_3 113.1(2) . . ?
N1_2 C4_3 H4_3 108.0 . . ?
C6_3 C4_3 H4_3 108.0 . . ?
C5_3 C4_3 H4_3 108.0 . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C4_3 C6_3 H6A_3 109.5 . . ?
C4_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C12_4 C1_4 C2_4 117.8(2) . . ?
C12_4 C1_4 Al1_5 134.84(19) . . ?
C2_4 C1_4 Al1_5 107.26(17) . . ?
C9_4 C2_4 C1_4 120.0(2) . . ?
C9_4 C2_4 C3_4 122.3(2) . . ?
C1_4 C2_4 C3_4 117.7(2) . . ?
C8_4 C3_4 C4_4 120.2(2) . . ?
C8_4 C3_4 C2_4 122.5(2) . . ?
C4_4 C3_4 C2_4 117.3(2) . . ?
C5_4 C4_4 C3_4 117.4(2) . . ?
C5_4 C4_4 Al1_5 135.28(19) . . ?
C3_4 C4_4 Al1_5 107.32(17) . . ?
C6_4 C5_4 C4_4 122.1(3) . . ?
C6_4 C5_4 H5_4 119.0 . . ?
C4_4 C5_4 H5_4 119.0 . . ?
C7_4 C6_4 C5_4 119.6(3) . . ?
C7_4 C6_4 H6_4 120.2 . . ?
C5_4 C6_4 H6_4 120.2 . . ?
C8_4 C7_4 C6_4 120.0(2) . . ?
C8_4 C7_4 H7_4 120.0 . . ?
C6_4 C7_4 H7_4 120.0 . . ?
C7_4 C8_4 C3_4 120.7(3) . . ?
C7_4 C8_4 H8_4 119.6 . . ?
C3_4 C8_4 H8_4 119.6 . . ?
C10_4 C9_4 C2_4 120.4(3) . . ?
C10_4 C9_4 H9_4 119.8 . . ?
C2_4 C9_4 H9_4 119.8 . . ?
C11_4 C10_4 C9_4 120.5(2) . . ?
C11_4 C10_4 H10_4 119.7 . . ?
C9_4 C10_4 H10_4 119.7 . . ?
C10_4 C11_4 C12_4 119.4(3) . . ?
C10_4 C11_4 H11_4 120.3 . . ?
C12_4 C11_4 H11_4 120.3 . . ?
C11_4 C12_4 C1_4 122.0(2) . . ?
C11_4 C12_4 H12_4 119.0 . . ?
C1_4 C12_4 H12_4 119.0 . . ?
C4_4 Al1_5 C1_4 90.41(10) . . ?
C4_4 Al1_5 C1_5 117.47(10) . . ?
C1_4 Al1_5 C1_5 116.20(10) . . ?
C4_4 Al1_5 Br1_5 114.09(8) . . ?
C1_4 Al1_5 Br1_5 115.78(7) . . ?
C1_5 Al1_5 Br1_5 103.42(7) . . ?
C1_5 N1_5 C2_5 110.86(19) . . ?
C1_5 N1_5 C4_6 124.08(19) . . ?
C2_5 N1_5 C4_6 125.0(2) . . ?
C3_5 C2_5 N1_5 106.7(2) . . ?
C3_5 C2_5 H2_5 126.6 . . ?
N1_5 C2_5 H2_5 126.6 . . ?
C1_5 N2_5 C3_5 110.79(19) . . ?
C1_5 N2_5 C1_6 124.80(19) . . ?
C3_5 N2_5 C1_6 124.33(19) . . ?
C2_5 C3_5 N2_5 106.9(2) . . ?
C2_5 C3_5 H3_5 126.5 . . ?
N2_5 C3_5 H3_5 126.5 . . ?
N2_5 C1_5 N1_5 104.69(19) . . ?
N2_5 C1_5 Al1_5 127.69(16) . . ?
N1_5 C1_5 Al1_5 127.48(16) . . ?
N2_5 C1_6 C2_6 109.9(2) . . ?
N2_5 C1_6 C3_6 110.8(2) . . ?
C2_6 C1_6 C3_6 112.4(2) . . ?
N2_5 C1_6 H1_6 107.8 . . ?
C2_6 C1_6 H1_6 107.8 . . ?
C3_6 C1_6 H1_6 107.8 . . ?
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 . . ?
N1_5 C4_6 C6_6 110.4(2) . . ?
N1_5 C4_6 C5_6 111.7(2) . . ?
C6_6 C4_6 C5_6 111.2(3) . . ?
N1_5 C4_6 H4_6 107.8 . . ?
C6_6 C4_6 H4_6 107.8 . . ?
C5_6 C4_6 H4_6 107.8 . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C4_6 C6_6 H6A_6 109.5 . . ?
C4_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C4_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_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
C12_1 C1_1 C2_1 C9_1 -2.8(3) . . . . ?
Al1_2 C1_1 C2_1 C9_1 -177.09(19) . . . . ?
C12_1 C1_1 C2_1 C3_1 173.3(2) . . . . ?
Al1_2 C1_1 C2_1 C3_1 -1.1(2) . . . . ?
C9_1 C2_1 C3_1 C8_1 -3.5(4) . . . . ?
C1_1 C2_1 C3_1 C8_1 -179.5(2) . . . . ?
C9_1 C2_1 C3_1 C4_1 173.2(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -2.8(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 2.2(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -174.6(2) . . . . ?
C8_1 C3_1 C4_1 Al1_2 -178.25(19) . . . . ?
C2_1 C3_1 C4_1 Al1_2 5.0(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.7(4) . . . . ?
Al1_2 C4_1 C5_1 C6_1 178.0(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.8(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 1.6(4) . . . . ?
C6_1 C7_1 C8_1 C3_1 -2.0(4) . . . . ?
C4_1 C3_1 C8_1 C7_1 0.0(4) . . . . ?
C2_1 C3_1 C8_1 C7_1 176.6(2) . . . . ?
C1_1 C2_1 C9_1 C10_1 2.2(4) . . . . ?
C3_1 C2_1 C9_1 C10_1 -173.6(2) . . . . ?
C2_1 C9_1 C10_1 C11_1 0.1(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.8(4) . . . . ?
C10_1 C11_1 C12_1 C1_1 1.2(4) . . . . ?
C2_1 C1_1 C12_1 C11_1 1.1(4) . . . . ?
Al1_2 C1_1 C12_1 C11_1 173.4(2) . . . . ?
C2_2 N1_2 C1_2 C3_2 0.9(3) . . . . ?
C4_3 N1_2 C1_2 C3_2 176.5(2) . . . . ?
C1_2 N1_2 C2_2 N2_2 -0.9(3) . . . . ?
C4_3 N1_2 C2_2 N2_2 -176.3(2) . . . . ?
C1_2 N1_2 C2_2 Al1_2 179.20(18) . . . . ?
C4_3 N1_2 C2_2 Al1_2 3.7(3) . . . . ?
N1_2 C2_2 N2_2 C3_2 0.5(3) . . . . ?
Al1_2 C2_2 N2_2 C3_2 -179.58(18) . . . . ?
N1_2 C2_2 N2_2 C1_3 -177.4(2) . . . . ?
Al1_2 C2_2 N2_2 C1_3 2.5(3) . . . . ?
N1_2 C1_2 C3_2 N2_2 -0.6(3) . . . . ?
C2_2 N2_2 C3_2 C1_2 0.1(3) . . . . ?
C1_3 N2_2 C3_2 C1_2 178.0(2) . . . . ?
C2_2 N2_2 C1_3 C3_3 -153.3(2) . . . . ?
C3_2 N2_2 C1_3 C3_3 29.0(3) . . . . ?
C2_2 N2_2 C1_3 C2_3 81.3(3) . . . . ?
C3_2 N2_2 C1_3 C2_3 -96.3(3) . . . . ?
C2_2 N1_2 C4_3 C6_3 -135.8(2) . . . . ?
C1_2 N1_2 C4_3 C6_3 49.3(3) . . . . ?
C2_2 N1_2 C4_3 C5_3 99.4(3) . . . . ?
C1_2 N1_2 C4_3 C5_3 -75.6(3) . . . . ?
C12_4 C1_4 C2_4 C9_4 -1.9(3) . . . . ?
Al1_5 C1_4 C2_4 C9_4 -178.65(18) . . . . ?
C12_4 C1_4 C2_4 C3_4 175.2(2) . . . . ?
Al1_5 C1_4 C2_4 C3_4 -1.6(2) . . . . ?
C9_4 C2_4 C3_4 C8_4 -1.2(4) . . . . ?
C1_4 C2_4 C3_4 C8_4 -178.2(2) . . . . ?
C9_4 C2_4 C3_4 C4_4 176.4(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.6(3) . . . . ?
C8_4 C3_4 C4_4 C5_4 1.6(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -176.1(2) . . . . ?
C8_4 C3_4 C4_4 Al1_5 -179.93(19) . . . . ?
C2_4 C3_4 C4_4 Al1_5 2.4(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -2.8(4) . . . . ?
Al1_5 C4_4 C5_4 C6_4 179.3(2) . . . . ?
C4_4 C5_4 C6_4 C7_4 2.0(4) . . . . ?
C5_4 C6_4 C7_4 C8_4 0.1(4) . . . . ?
C6_4 C7_4 C8_4 C3_4 -1.2(4) . . . . ?
C4_4 C3_4 C8_4 C7_4 0.4(4) . . . . ?
C2_4 C3_4 C8_4 C7_4 177.9(2) . . . . ?
C1_4 C2_4 C9_4 C10_4 0.7(4) . . . . ?
C3_4 C2_4 C9_4 C10_4 -176.3(2) . . . . ?
C2_4 C9_4 C10_4 C11_4 0.7(4) . . . . ?
C9_4 C10_4 C11_4 C12_4 -0.7(4) . . . . ?
C10_4 C11_4 C12_4 C1_4 -0.6(4) . . . . ?
C2_4 C1_4 C12_4 C11_4 1.9(3) . . . . ?
Al1_5 C1_4 C12_4 C11_4 177.5(2) . . . . ?
C1_5 N1_5 C2_5 C3_5 -0.1(3) . . . . ?
C4_6 N1_5 C2_5 C3_5 -177.5(2) . . . . ?
N1_5 C2_5 C3_5 N2_5 -0.3(3) . . . . ?
C1_5 N2_5 C3_5 C2_5 0.7(3) . . . . ?
C1_6 N2_5 C3_5 C2_5 177.4(2) . . . . ?
C3_5 N2_5 C1_5 N1_5 -0.7(2) . . . . ?
C1_6 N2_5 C1_5 N1_5 -177.43(19) . . . . ?
C3_5 N2_5 C1_5 Al1_5 175.16(16) . . . . ?
C1_6 N2_5 C1_5 Al1_5 -1.6(3) . . . . ?
C2_5 N1_5 C1_5 N2_5 0.5(3) . . . . ?
C4_6 N1_5 C1_5 N2_5 177.94(19) . . . . ?
C2_5 N1_5 C1_5 Al1_5 -175.39(17) . . . . ?
C4_6 N1_5 C1_5 Al1_5 2.1(3) . . . . ?
C1_5 N2_5 C1_6 C2_6 97.1(3) . . . . ?
C3_5 N2_5 C1_6 C2_6 -79.2(3) . . . . ?
C1_5 N2_5 C1_6 C3_6 -138.1(2) . . . . ?
C3_5 N2_5 C1_6 C3_6 45.6(3) . . . . ?
C1_5 N1_5 C4_6 C6_6 -94.2(3) . . . . ?
C2_5 N1_5 C4_6 C6_6 82.8(3) . . . . ?
C1_5 N1_5 C4_6 C5_6 141.5(3) . . . . ?
C2_5 N1_5 C4_6 C5_6 -41.5(4) . . . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.060


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

data_ReDr001_a
_database_code_depnum_ccdc_archive 'CCDC 2088753'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H32 Al Br N2'
_chemical_formula_sum            'C33 H32 Al Br N2'
_chemical_formula_weight         563.49

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.523(3)
_cell_length_b                   19.290(7)
_cell_length_c                   8.998(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.63(2)
_cell_angle_gamma                90
_cell_volume                     1424.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9237
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.39


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.241
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3957
_exptl_absorpt_correction_T_max  0.5068
_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 0.1770
0.00 1.00 0.00 0.1160
1.00 -1.00 -1.00 0.1170
-1.00 1.00 -1.00 0.0450
1.00 -1.00 1.00 0.1340
-1.00 1.00 0.00 0.1130
1.00 -1.00 0.00 0.1290
1.00 1.00 -1.00 0.0200
-1.00 -1.00 1.00 0.1200
-1.00 1.00 2.00 0.1340
1.00 1.00 1.00 0.1230
-1.00 -1.00 -1.00 0.1290
1.00 -1.00 -2.00 0.0940

_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                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            26986
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2888
_reflns_number_gt                2667
_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 2011.8 / 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)+(0.0537P)²+1.1219P] 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         2888
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
N1_1 N 0.8609(2) 0.30540(11) 0.3590(2) 0.0277(4) Uani 1 1 d . . . . .
C2_1 C 1.0168(3) 0.28461(14) 0.3593(3) 0.0312(5) Uani 1 1 d . . . . .
H2_1 H 1.106332 0.313971 0.359423 0.037 Uiso 1 1 calc R U . . .
C3_1 C 0.8083(3) 0.37704(13) 0.3446(3) 0.0281(5) Uani 1 1 d . . . . .
C4_1 C 0.8307(3) 0.41754(14) 0.4769(3) 0.0315(5) Uani 1 1 d . . . . .
C5_1 C 0.7814(3) 0.48663(15) 0.4574(3) 0.0351(6) Uani 1 1 d . . . . .
H5_1 H 0.795380 0.515383 0.545728 0.042 Uiso 1 1 calc R U . . .
C6_1 C 0.7125(3) 0.51449(15) 0.3121(3) 0.0356(6) Uani 1 1 d . . . . .
C7_1 C 0.6956(3) 0.47241(14) 0.1829(3) 0.0338(6) Uani 1 1 d . . . . .
H7_1 H 0.650999 0.491585 0.083163 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.7421(3) 0.40319(14) 0.1959(3) 0.0297(5) Uani 1 1 d . . . . .
C9_1 C 0.9041(3) 0.38881(16) 0.6363(3) 0.0380(6) Uani 1 1 d . . . . .
H9A_1 H 0.947321 0.426922 0.707574 0.057 Uiso 1 1 calc R U . . .
H9B_1 H 0.992526 0.356768 0.633601 0.057 Uiso 1 1 calc R U . . .
H9C_1 H 0.820185 0.364050 0.671314 0.057 Uiso 1 1 calc R U . . .
C10_1 C 0.6518(4) 0.58826(16) 0.2955(4) 0.0455(7) Uani 1 1 d . . . . .
H10A_1 H 0.665367 0.607898 0.199280 0.068 Uiso 1 1 calc R U . . .
H10B_1 H 0.714250 0.615766 0.383107 0.068 Uiso 1 1 calc R U . . .
H10C_1 H 0.536176 0.589073 0.293259 0.068 Uiso 1 1 calc R U . . .
C11_1 C 0.7147(3) 0.35792(15) 0.0551(3) 0.0363(6) Uani 1 1 d . . . . .
H11A_1 H 0.700687 0.387081 -0.036795 0.054 Uiso 1 1 calc R U . . .
H11B_1 H 0.616742 0.329768 0.045086 0.054 Uiso 1 1 calc R U . . .
H11C_1 H 0.809026 0.327443 0.065143 0.054 Uiso 1 1 calc R U . . .
C1_1 C 0.7636(4) 0.250000 0.3590(4) 0.0262(7) Uani 1 2 d S T P . .
Al1_2 Al 0.52999(11) 0.250000 0.37548(11) 0.0263(2) Uani 1 2 d S T P . .
Br1_2 Br 0.56821(4) 0.250000 0.65401(4) 0.02785(13) Uani 1 2 d S T P . .
C1_3 C 0.3875(3) 0.17762(14) 0.2555(3) 0.0284(5) Uani 1 1 d . . . . .
C2_3 C 0.2683(3) 0.21099(14) 0.1359(3) 0.0300(5) Uani 1 1 d . . . . .
C9_3 C 0.1497(3) 0.17175(16) 0.0323(3) 0.0365(6) Uani 1 1 d . . . . .
H9_3 H 0.072542 0.193981 -0.050035 0.044 Uiso 1 1 calc R U . . .
C10_3 C 0.1446(3) 0.10034(16) 0.0496(3) 0.0390(6) Uani 1 1 d . . . . .
H10_3 H 0.062846 0.074051 -0.020379 0.047 Uiso 1 1 calc R U . . .
C11_3 C 0.2571(3) 0.06716(15) 0.1674(3) 0.0354(6) Uani 1 1 d . . . . .
H11_3 H 0.252456 0.018336 0.179392 0.043 Uiso 1 1 calc R U . . .
C12_3 C 0.3778(3) 0.10605(14) 0.2687(3) 0.0309(5) Uani 1 1 d . . . . .
H12_3 H 0.455625 0.082954 0.349003 0.037 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
N1_1 C1_1 1.353(3) . ?
N1_1 C2_1 1.387(3) . ?
N1_1 C3_1 1.448(3) . ?
C2_1 C2_1 1.335(6) 4_565 ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.394(4) . ?
C3_1 C8_1 1.398(3) . ?
C4_1 C5_1 1.394(4) . ?
C4_1 C9_1 1.507(4) . ?
C5_1 C6_1 1.389(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.394(4) . ?
C6_1 C10_1 1.508(4) . ?
C7_1 C8_1 1.389(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C11_1 1.505(4) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C1_1 Al1_2 2.036(3) . ?
Al1_2 C1_3 1.971(3) . ?
Al1_2 C1_3 1.971(3) 4_565 ?
Al1_2 Br1_2 2.4387(13) . ?
C1_3 C12_3 1.390(4) . ?
C1_3 C2_3 1.420(3) . ?
C2_3 C9_3 1.399(4) . ?
C2_3 C2_3 1.505(5) 4_565 ?
C9_3 C10_3 1.388(4) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.381(4) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.395(4) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 N1_1 C2_1 111.0(2) . . ?
C1_1 N1_1 C3_1 125.4(2) . . ?
C2_1 N1_1 C3_1 123.3(2) . . ?
C2_1 C2_1 N1_1 106.80(14) 4_565 . ?
C2_1 C2_1 H2_1 126.6 4_565 . ?
N1_1 C2_1 H2_1 126.6 . . ?
C4_1 C3_1 C8_1 122.8(2) . . ?
C4_1 C3_1 N1_1 119.4(2) . . ?
C8_1 C3_1 N1_1 117.8(2) . . ?
C3_1 C4_1 C5_1 117.5(2) . . ?
C3_1 C4_1 C9_1 122.2(2) . . ?
C5_1 C4_1 C9_1 120.3(2) . . ?
C6_1 C5_1 C4_1 121.7(2) . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C5_1 C6_1 C7_1 118.9(3) . . ?
C5_1 C6_1 C10_1 120.4(3) . . ?
C7_1 C6_1 C10_1 120.7(3) . . ?
C8_1 C7_1 C6_1 121.8(2) . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C7_1 C8_1 C3_1 117.4(2) . . ?
C7_1 C8_1 C11_1 120.7(2) . . ?
C3_1 C8_1 C11_1 121.8(2) . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C8_1 C11_1 H11A_1 109.5 . . ?
C8_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C8_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N1_1 C1_1 N1_1 104.4(3) . 4_565 ?
N1_1 C1_1 Al1_2 127.71(14) . . ?
N1_1 C1_1 Al1_2 127.71(14) 4_565 . ?
C1_3 Al1_2 C1_3 90.23(15) . 4_565 ?
C1_3 Al1_2 C1_1 115.50(9) . . ?
C1_3 Al1_2 C1_1 115.50(9) 4_565 . ?
C1_3 Al1_2 Br1_2 117.07(8) . . ?
C1_3 Al1_2 Br1_2 117.07(8) 4_565 . ?
C1_1 Al1_2 Br1_2 102.25(10) . . ?
C12_3 C1_3 C2_3 117.9(2) . . ?
C12_3 C1_3 Al1_2 134.34(19) . . ?
C2_3 C1_3 Al1_2 107.67(18) . . ?
C9_3 C2_3 C1_3 120.1(2) . . ?
C9_3 C2_3 C2_3 122.77(16) . 4_565 ?
C1_3 C2_3 C2_3 116.97(15) . 4_565 ?
C10_3 C9_3 C2_3 120.1(3) . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C2_3 C9_3 H9_3 120.0 . . ?
C11_3 C10_3 C9_3 120.7(2) . . ?
C11_3 C10_3 H10_3 119.7 . . ?
C9_3 C10_3 H10_3 119.7 . . ?
C10_3 C11_3 C12_3 119.3(3) . . ?
C10_3 C11_3 H11_3 120.3 . . ?
C12_3 C11_3 H11_3 120.3 . . ?
C1_3 C12_3 C11_3 121.9(2) . . ?
C1_3 C12_3 H12_3 119.0 . . ?
C11_3 C12_3 H12_3 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 N1_1 C2_1 C2_1 0.1(2) . . . 4_565 ?
C3_1 N1_1 C2_1 C2_1 -174.11(17) . . . 4_565 ?
C1_1 N1_1 C3_1 C4_1 98.2(3) . . . . ?
C2_1 N1_1 C3_1 C4_1 -88.5(3) . . . . ?
C1_1 N1_1 C3_1 C8_1 -84.1(3) . . . . ?
C2_1 N1_1 C3_1 C8_1 89.3(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.1(3) . . . . ?
N1_1 C3_1 C4_1 C5_1 178.7(2) . . . . ?
C8_1 C3_1 C4_1 C9_1 -179.3(2) . . . . ?
N1_1 C3_1 C4_1 C9_1 -1.7(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.1(4) . . . . ?
C9_1 C4_1 C5_1 C6_1 -179.6(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.3(4) . . . . ?
C4_1 C5_1 C6_1 C10_1 176.5(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 1.6(4) . . . . ?
C10_1 C6_1 C7_1 C8_1 -176.3(2) . . . . ?
C6_1 C7_1 C8_1 C3_1 -0.5(3) . . . . ?
C6_1 C7_1 C8_1 C11_1 176.9(2) . . . . ?
C4_1 C3_1 C8_1 C7_1 -0.8(3) . . . . ?
N1_1 C3_1 C8_1 C7_1 -178.5(2) . . . . ?
C4_1 C3_1 C8_1 C11_1 -178.2(2) . . . . ?
N1_1 C3_1 C8_1 C11_1 4.1(3) . . . . ?
C2_1 N1_1 C1_1 N1_1 -0.1(3) . . . 4_565 ?
C3_1 N1_1 C1_1 N1_1 173.91(15) . . . 4_565 ?
C2_1 N1_1 C1_1 Al1_2 174.8(2) . . . . ?
C3_1 N1_1 C1_1 Al1_2 -11.1(4) . . . . ?
C12_3 C1_3 C2_3 C9_3 -2.4(3) . . . . ?
Al1_2 C1_3 C2_3 C9_3 -179.83(18) . . . . ?
C12_3 C1_3 C2_3 C2_3 172.54(15) . . . 4_565 ?
Al1_2 C1_3 C2_3 C2_3 -4.86(16) . . . 4_565 ?
C1_3 C2_3 C9_3 C10_3 2.4(4) . . . . ?
C2_3 C2_3 C9_3 C10_3 -172.26(18) 4_565 . . . ?
C2_3 C9_3 C10_3 C11_3 -0.8(4) . . . . ?
C9_3 C10_3 C11_3 C12_3 -0.7(4) . . . . ?
C2_3 C1_3 C12_3 C11_3 0.9(3) . . . . ?
Al1_2 C1_3 C12_3 C11_3 177.48(18) . . . . ?
C10_3 C11_3 C12_3 C1_3 0.6(4) . . . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.073


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

data_P-1full_a
_database_code_depnum_ccdc_archive 'CCDC 2088758'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H37 Al'
_chemical_formula_sum            'C29 H37 Al'
_chemical_formula_weight         412.56

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

_space_group_crystal_system      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                   11.460(3)
_cell_length_b                   13.928(4)
_cell_length_c                   17.400(4)
_cell_angle_alpha                105.12(2)
_cell_angle_beta                 93.95(2)
_cell_angle_gamma                111.893(12)
_cell_volume                     2444.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.44


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.279
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.1810
0.00 1.00 -1.00 0.0920
0.00 1.00 1.00 0.1160
1.00 -1.00 2.00 0.1680
-1.00 1.00 -2.00 0.1550
-1.00 2.00 -2.00 0.1650
1.00 -2.00 2.00 0.2040
2.00 1.00 2.00 0.1350
-2.00 -1.00 -2.00 0.1160
0.00 -2.00 1.00 0.1720
1.00 0.00 1.00 0.1400
2.00 -1.00 2.00 0.1630
2.00 0.00 1.00 0.1470
-2.00 0.00 -1.00 0.1280
-2.00 -2.00 1.00 0.1420
1.00 1.00 -1.00 0.1520
2.00 -1.00 1.00 0.1760
-2.00 1.00 -1.00 0.1780
1.00 1.00 -2.00 0.1360
-1.00 -1.00 2.00 0.1390
1.00 0.00 -2.00 0.1270
-1.00 0.00 2.00 0.1490
1.00 -1.00 0.00 0.2240
-1.00 1.00 0.00 0.2080
0.00 -2.00 -1.00 0.1720
-1.00 0.00 -2.00 0.1160
0.00 -1.00 -2.00 0.1280
0.00 0.00 -1.00 0.1050
1.00 -2.00 1.00 0.2090

_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  graphite
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            58594
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10092
_reflns_number_gt                8117
_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.The displacement parameters of atoms XXX 
and XXX of the residue YYY were constrained to the same value with EADP keyword.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+1.9601P] 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         10092
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_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 0.35701(5) 0.21017(4) 0.71972(3) 0.01539(12) Uani 1 1 d . . . . .
Al2 Al 0.54277(5) 0.77374(4) 0.76691(3) 0.01588(13) Uani 1 1 d . . . . .
C42 C 0.74978(16) 0.88491(14) 0.82905(11) 0.0162(4) Uani 1 1 d . . . . .
H42 H 0.7737 0.9388 0.8805 0.019 Uiso 1 1 calc R U . . .
C6 C 0.61496(17) 0.31243(14) 0.78149(12) 0.0193(4) Uani 1 1 d . . . . .
C36 C 0.27883(17) 0.68139(14) 0.73387(11) 0.0177(4) Uani 1 1 d . . . . .
C43 C 0.72067(16) 0.90213(14) 0.75488(11) 0.0152(3) Uani 1 1 d . . . . .
C18 C 0.17790(17) 0.35484(14) 0.79812(11) 0.0162(4) Uani 1 1 d . . . . .
C45 C 0.70098(15) 0.72297(14) 0.72940(10) 0.0138(3) Uani 1 1 d . . . . .
C41 C 0.37889(17) 0.69748(14) 0.68854(11) 0.0176(4) Uani 1 1 d . . . . .
C44 C 0.69336(16) 0.80295(13) 0.69391(10) 0.0136(3) Uani 1 1 d . . . . .
H44 H 0.6729 0.7910 0.6374 0.016 Uiso 1 1 calc R U . . .
C16 C 0.16879(16) 0.19960(14) 0.65923(10) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.60353(17) 0.26190(14) 0.69256(12) 0.0189(4) Uani 1 1 d . . . . .
C14 C 0.18272(16) 0.07472(14) 0.72336(11) 0.0159(4) Uani 1 1 d . . . . .
C17 C 0.17889(15) 0.24666(14) 0.74624(10) 0.0139(3) Uani 1 1 d . . . . .
C46 C 0.73873(16) 0.77664(14) 0.81675(11) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.18662(16) 0.16820(14) 0.78246(11) 0.0152(3) Uani 1 1 d . . . . .
H13 H 0.1935 0.1773 0.8389 0.018 Uiso 1 1 calc R U . . .
C30 C 0.44839(18) 0.79063(15) 0.85637(11) 0.0204(4) Uani 1 1 d . . . . .
C15 C 0.16755(16) 0.09385(14) 0.64793(11) 0.0157(4) Uani 1 1 d . . . . .
H15 H 0.1579 0.0432 0.5968 0.019 Uiso 1 1 calc R U . . .
C1 C 0.50051(17) 0.29746(15) 0.81180(11) 0.0194(4) Uani 1 1 d . . . . .
C35 C 0.31652(18) 0.73148(15) 0.82404(12) 0.0194(4) Uani 1 1 d . . . . .
C55 C 0.68567(17) 0.61085(14) 0.67503(11) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.47840(17) 0.19597(14) 0.64712(11) 0.0183(4) Uani 1 1 d . . . . .
C37 C 0.15137(18) 0.62646(15) 0.69372(13) 0.0239(4) Uani 1 1 d . . . . .
H37 H 0.0846 0.6129 0.7242 0.029 Uiso 1 1 calc R U . . .
C19 C 0.30411(18) 0.45306(14) 0.80809(12) 0.0211(4) Uani 1 1 d . . . . .
H19A H 0.3200 0.4595 0.7546 0.032 Uiso 1 1 calc R U . . .
H19B H 0.3745 0.4429 0.8351 0.032 Uiso 1 1 calc R U . . .
H19C H 0.2983 0.5195 0.8408 0.032 Uiso 1 1 calc R U . . .
C26 C 0.14519(17) 0.23707(14) 0.58587(10) 0.0167(4) Uani 1 1 d . . . . .
C51 C 0.72371(18) 1.00675(14) 0.74141(12) 0.0201(4) Uani 1 1 d . . . . .
C47 C 0.77037(18) 0.73898(16) 0.88857(11) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.70933(19) 0.27538(17) 0.65440(13) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.7928 0.3225 0.6844 0.032 Uiso 1 1 calc R U . . .
C40 C 0.34538(18) 0.66354(15) 0.60447(12) 0.0226(4) Uani 1 1 d . . . . .
H40 H 0.4112 0.6761 0.5733 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2272(2) 0.72644(17) 0.87533(13) 0.0274(4) Uani 1 1 d . . . . .
H34 H 0.1386 0.6852 0.8536 0.033 Uiso 1 1 calc R U . . .
C20 C 0.15824(19) 0.34898(15) 0.88365(11) 0.0225(4) Uani 1 1 d . . . . .
H20A H 0.2311 0.3417 0.9105 0.034 Uiso 1 1 calc R U . . .
H20B H 0.0794 0.2859 0.8797 0.034 Uiso 1 1 calc R U . . .
H20C H 0.1517 0.4156 0.9152 0.034 Uiso 1 1 calc R U . . .
C21 C 0.06531(18) 0.37602(15) 0.76439(12) 0.0214(4) Uani 1 1 d . . . . .
H21A H 0.0607 0.4392 0.8031 0.032 Uiso 1 1 calc R U . . .
H21B H -0.0147 0.3120 0.7559 0.032 Uiso 1 1 calc R U . . .
H21C H 0.0782 0.3904 0.7127 0.032 Uiso 1 1 calc R U . . .
C22 C 0.18814(18) -0.02665(15) 0.73847(12) 0.0211(4) Uani 1 1 d . . . . .
C28 C 0.1741(2) 0.17126(16) 0.50942(11) 0.0239(4) Uani 1 1 d . . . . .
H28A H 0.1565 0.1954 0.4635 0.036 Uiso 1 1 calc R U . . .
H28B H 0.1198 0.0937 0.4975 0.036 Uiso 1 1 calc R U . . .
H28C H 0.2643 0.1827 0.5185 0.036 Uiso 1 1 calc R U . . .
C5 C 0.73275(18) 0.36831(15) 0.83527(13) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.8101 0.3798 0.8150 0.030 Uiso 1 1 calc R U . . .
C29 C 0.00204(18) 0.21386(17) 0.56643(12) 0.0237(4) Uani 1 1 d . . . . .
H29A H -0.0223 0.2525 0.6138 0.036 Uiso 1 1 calc R U . . .
H29B H -0.0494 0.1355 0.5526 0.036 Uiso 1 1 calc R U . . .
H29C H -0.0132 0.2388 0.5205 0.036 Uiso 1 1 calc R U . . .
C56 C 0.6072(2) 0.58226(16) 0.59039(12) 0.0268(4) Uani 1 1 d . . . . .
H56A H 0.6022 0.5123 0.5561 0.040 Uiso 1 1 calc R U . . .
H56B H 0.6488 0.6391 0.5658 0.040 Uiso 1 1 calc R U . . .
H56C H 0.5207 0.5773 0.5956 0.040 Uiso 1 1 calc R U . . .
C27 C 0.22771(19) 0.35678(15) 0.59704(12) 0.0224(4) Uani 1 1 d . . . . .
H27A H 0.3183 0.3707 0.6098 0.034 Uiso 1 1 calc R U . . .
H27B H 0.2061 0.4030 0.6415 0.034 Uiso 1 1 calc R U . . .
H27C H 0.2116 0.3733 0.5470 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4850(2) 0.84668(18) 0.93904(13) 0.0295(5) Uani 1 1 d . . . . .
H31 H 0.5733 0.8888 0.9614 0.035 Uiso 1 1 calc R U . . .
C2 C 0.50866(19) 0.33722(16) 0.89507(12) 0.0261(4) Uani 1 1 d . . . . .
H2 H 0.4321 0.3270 0.9161 0.031 Uiso 1 1 calc R U . . .
C11 C 0.46640(19) 0.13923(17) 0.56607(12) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.3836 0.0918 0.5352 0.031 Uiso 1 1 calc R U . . .
C38 C 0.12184(19) 0.59170(16) 0.60994(13) 0.0287(5) Uani 1 1 d . . . . .
H38 H 0.0349 0.5538 0.5832 0.034 Uiso 1 1 calc R U . . .
C39 C 0.21838(19) 0.61182(16) 0.56480(13) 0.0271(4) Uani 1 1 d . . . . .
H39 H 0.1980 0.5905 0.5074 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6152(2) 0.51712(15) 0.70693(13) 0.0295(5) Uani 1 1 d . . . . .
H58A H 0.6664 0.5252 0.7575 0.044 Uiso 1 1 calc R U . . .
H58B H 0.6013 0.4480 0.6667 0.044 Uiso 1 1 calc R U . . .
H58C H 0.5324 0.5178 0.7171 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5724(2) 0.1503(2) 0.52928(13) 0.0336(5) Uani 1 1 d . . . . .
H10 H 0.5620 0.1098 0.4742 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6931(2) 0.2205(2) 0.57318(14) 0.0341(5) Uani 1 1 d . . . . .
H9 H 0.7654 0.2311 0.5474 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8715(2) 0.69174(18) 0.87465(14) 0.0306(5) Uani 1 1 d . . . . .
H49A H 0.8969 0.6767 0.9236 0.046 Uiso 1 1 calc R U . . .
H49B H 0.9465 0.7443 0.8622 0.046 Uiso 1 1 calc R U . . .
H49C H 0.8355 0.6241 0.8292 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7371(2) 0.40678(17) 0.91758(13) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.8175 0.4442 0.9534 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2670(2) 0.7812(2) 0.95757(14) 0.0364(5) Uani 1 1 d . . . . .
H33 H 0.2058 0.7767 0.9921 0.044 Uiso 1 1 calc R U . . .
C48 C 0.8300(2) 0.83725(19) 0.96583(12) 0.0342(5) Uani 1 1 d . . . . .
H48A H 0.7671 0.8678 0.9802 0.051 Uiso 1 1 calc R U . . .
H48B H 0.9054 0.8927 0.9563 0.051 Uiso 1 1 calc R U . . .
H48C H 0.8553 0.8139 1.0103 0.051 Uiso 1 1 calc R U . . .
C57 C 0.81857(19) 0.61504(17) 0.66182(14) 0.0306(5) Uani 1 1 d . . . . .
H57A H 0.8728 0.6344 0.7143 0.046 Uiso 1 1 calc R U . . .
H57B H 0.8578 0.6698 0.6350 0.046 Uiso 1 1 calc R U . . .
H57C H 0.8098 0.5436 0.6278 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6253(2) 0.39135(18) 0.94839(13) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.6285 0.4174 1.0050 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3959(2) 0.8426(2) 0.98966(14) 0.0378(5) Uani 1 1 d . . . . .
H32 H 0.4231 0.8816 1.0458 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2903(3) 0.00518(18) 0.81294(14) 0.0403(6) Uani 1 1 d . . . . .
H23A H 0.3744 0.0483 0.8033 0.060 Uiso 1 1 calc R U . . .
H23B H 0.2912 -0.0607 0.8227 0.060 Uiso 1 1 calc R U . . .
H23C H 0.2706 0.0484 0.8603 0.060 Uiso 1 1 calc R U . . .
C50 C 0.6508(2) 0.65658(18) 0.90616(13) 0.0307(5) Uani 1 1 d . . . . .
H50A H 0.6760 0.6318 0.9498 0.046 Uiso 1 1 calc R U . . .
H50B H 0.6079 0.5941 0.8572 0.046 Uiso 1 1 calc R U . . .
H50C H 0.5923 0.6912 0.9227 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2215(3) -0.09260(18) 0.66566(14) 0.0422(6) Uani 1 1 d . . . . .
H24A H 0.1538 -0.1181 0.6183 0.063 Uiso 1 1 calc R U . . .
H24B H 0.2294 -0.1553 0.6773 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3029 -0.0468 0.6544 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8233(3) 1.0440(2) 0.6902(2) 0.0607(9) Uani 1 1 d . . . . .
H53A H 0.8031 0.9864 0.6386 0.091 Uiso 1 1 calc R U . . .
H53B H 0.9081 1.0600 0.7191 0.091 Uiso 1 1 calc R U . . .
H53C H 0.8230 1.1098 0.6797 0.091 Uiso 1 1 calc R U . . .
C25 C 0.0584(2) -0.0942(2) 0.7539(2) 0.0652(10) Uani 1 1 d . . . . .
H25A H 0.0371 -0.0502 0.8000 0.098 Uiso 1 1 calc R U . . .
H25B H 0.0614 -0.1583 0.7659 0.098 Uiso 1 1 calc R U . . .
H25C H -0.0070 -0.1176 0.7056 0.098 Uiso 1 1 calc R U . . .
C54B C 0.680(2) 1.0672(11) 0.8096(8) 0.0562(15) Uani 0.225(8) 1 d . . P A 2
H54A H 0.5926 1.0208 0.8129 0.084 Uiso 0.225(8) 1 calc R U P A 2
H54B H 0.6800 1.1334 0.7998 0.084 Uiso 0.225(8) 1 calc R U P A 2
H54C H 0.7374 1.0867 0.8607 0.084 Uiso 0.225(8) 1 calc R U P A 2
C52B C 0.6108(10) 0.9755(8) 0.6711(9) 0.054(2) Uani 0.435(11) 1 d . . P A 2
H52A H 0.6202 0.9271 0.6221 0.081 Uiso 0.435(11) 1 calc R U P A 2
H52B H 0.6120 1.0415 0.6605 0.081 Uiso 0.435(11) 1 calc R U P A 2
H52C H 0.5294 0.9382 0.6866 0.081 Uiso 0.435(11) 1 calc R U P A 2
C52A C 0.5908(7) 0.9947(6) 0.7115(7) 0.054(2) Uani 0.565(11) 1 d . . P A 1
H52D H 0.5499 0.9300 0.6639 0.081 Uiso 0.565(11) 1 calc R U P A 1
H52E H 0.5960 1.0593 0.6968 0.081 Uiso 0.565(11) 1 calc R U P A 1
H52F H 0.5402 0.9871 0.7544 0.081 Uiso 0.565(11) 1 calc R U P A 1
C54A C 0.7721(7) 1.1002(3) 0.8216(2) 0.0562(15) Uani 0.775(8) 1 d . . P A 1
H54D H 0.7162 1.0807 0.8602 0.084 Uiso 0.775(8) 1 calc R U P A 1
H54E H 0.7716 1.1663 0.8119 0.084 Uiso 0.775(8) 1 calc R U P A 1
H54F H 0.8596 1.1134 0.8439 0.084 Uiso 0.775(8) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.969(2) . ?
Al1 C12 1.9716(19) . ?
Al1 C14 2.1959(18) . ?
Al1 C15 2.2013(19) . ?
Al1 C13 2.2631(18) . ?
Al1 C16 2.2696(18) . ?
Al1 C17 2.3279(18) . ?
Al2 C30 1.970(2) . ?
Al2 C41 1.979(2) . ?
Al2 C44 2.1921(18) . ?
Al2 C43 2.2209(18) . ?
Al2 C45 2.2564(18) . ?
Al2 C42 2.286(2) . ?
Al2 C46 2.3328(18) . ?
C42 C43 1.413(2) . ?
C42 C46 1.422(2) . ?
C42 H42 0.9500 . ?
C6 C5 1.402(3) . ?
C6 C1 1.411(3) . ?
C6 C7 1.497(3) . ?
C36 C37 1.398(3) . ?
C36 C41 1.418(3) . ?
C36 C35 1.499(3) . ?
C43 C44 1.414(2) . ?
C43 C51 1.523(2) . ?
C18 C19 1.536(2) . ?
C18 C21 1.538(2) . ?
C18 C20 1.539(2) . ?
C18 C17 1.546(2) . ?
C45 C44 1.433(2) . ?
C45 C46 1.460(2) . ?
C45 C55 1.538(2) . ?
C41 C40 1.392(3) . ?
C44 H44 0.9500 . ?
C16 C15 1.429(2) . ?
C16 C17 1.462(2) . ?
C16 C26 1.543(2) . ?
C7 C8 1.397(3) . ?
C7 C12 1.417(3) . ?
C14 C13 1.416(3) . ?
C14 C15 1.418(2) . ?
C14 C22 1.524(2) . ?
C17 C13 1.422(2) . ?
C46 C47 1.546(2) . ?
C13 H13 0.9500 . ?
C30 C31 1.393(3) . ?
C30 C35 1.411(3) . ?
C15 H15 0.9500 . ?
C1 C2 1.392(3) . ?
C35 C34 1.398(3) . ?
C55 C58 1.523(3) . ?
C55 C57 1.538(3) . ?
C55 C56 1.543(3) . ?
C12 C11 1.394(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 C27 1.530(3) . ?
C26 C28 1.539(3) . ?
C26 C29 1.543(3) . ?
C51 C54B 1.500(14) . ?
C51 C52A 1.508(7) . ?
C51 C53 1.519(3) . ?
C51 C54A 1.536(4) . ?
C51 C52B 1.564(12) . ?
C47 C50 1.535(3) . ?
C47 C49 1.535(3) . ?
C47 C48 1.537(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C40 C39 1.391(3) . ?
C40 H40 0.9500 . ?
C34 C33 1.385(3) . ?
C34 H34 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.520(3) . ?
C22 C24 1.522(3) . ?
C22 C23 1.533(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C5 C4 1.382(3) . ?
C5 H5 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C11 C10 1.389(3) . ?
C11 H11 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C10 C9 1.382(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C4 C3 1.387(3) . ?
C4 H4 0.9500 . ?
C33 C32 1.385(3) . ?
C33 H33 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 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
C1 Al1 C12 90.19(8) . . ?
C1 Al1 C14 124.23(8) . . ?
C12 Al1 C14 124.51(8) . . ?
C1 Al1 C15 161.40(8) . . ?
C12 Al1 C15 104.81(8) . . ?
C14 Al1 C15 37.61(7) . . ?
C1 Al1 C13 102.16(8) . . ?
C12 Al1 C13 161.51(7) . . ?
C14 Al1 C13 37.00(6) . . ?
C15 Al1 C13 60.73(7) . . ?
C1 Al1 C16 143.46(8) . . ?
C12 Al1 C16 115.33(7) . . ?
C14 Al1 C16 63.28(7) . . ?
C15 Al1 C16 37.23(6) . . ?
C13 Al1 C16 61.21(6) . . ?
C1 Al1 C17 110.05(8) . . ?
C12 Al1 C17 149.83(7) . . ?
C14 Al1 C17 62.24(6) . . ?
C15 Al1 C17 61.26(7) . . ?
C13 Al1 C17 36.06(6) . . ?
C16 Al1 C17 37.05(6) . . ?
C30 Al2 C41 89.85(8) . . ?
C30 Al2 C44 161.85(8) . . ?
C41 Al2 C44 105.81(8) . . ?
C30 Al2 C43 125.11(8) . . ?
C41 Al2 C43 126.91(8) . . ?
C44 Al2 C43 37.36(6) . . ?
C30 Al2 C45 142.03(7) . . ?
C41 Al2 C45 115.00(7) . . ?
C44 Al2 C45 37.55(6) . . ?
C43 Al2 C45 62.93(6) . . ?
C30 Al2 C42 102.46(8) . . ?
C41 Al2 C42 163.39(7) . . ?
C44 Al2 C42 60.45(7) . . ?
C43 Al2 C42 36.49(6) . . ?
C45 Al2 C42 60.84(7) . . ?
C30 Al2 C46 109.00(8) . . ?
C41 Al2 C46 148.73(7) . . ?
C44 Al2 C46 61.52(6) . . ?
C43 Al2 C46 61.79(6) . . ?
C45 Al2 C46 37.05(6) . . ?
C42 Al2 C46 35.83(6) . . ?
C43 C42 C46 111.31(16) . . ?
C43 C42 Al2 69.23(10) . . ?
C46 C42 Al2 73.86(10) . . ?
C43 C42 H42 124.3 . . ?
C46 C42 H42 124.3 . . ?
Al2 C42 H42 124.1 . . ?
C5 C6 C1 119.50(18) . . ?
C5 C6 C7 122.95(17) . . ?
C1 C6 C7 117.47(16) . . ?
C37 C36 C41 119.85(18) . . ?
C37 C36 C35 122.91(17) . . ?
C41 C36 C35 117.12(16) . . ?
C42 C43 C44 105.91(15) . . ?
C42 C43 C51 127.88(16) . . ?
C44 C43 C51 126.15(16) . . ?
C42 C43 Al2 74.27(10) . . ?
C44 C43 Al2 70.21(10) . . ?
C51 C43 Al2 122.48(12) . . ?
C19 C18 C21 109.67(15) . . ?
C19 C18 C20 107.07(15) . . ?
C21 C18 C20 105.32(15) . . ?
C19 C18 C17 112.64(14) . . ?
C21 C18 C17 112.14(15) . . ?
C20 C18 C17 109.62(14) . . ?
C44 C45 C46 106.46(15) . . ?
C44 C45 C55 120.16(15) . . ?
C46 C45 C55 132.95(15) . . ?
C44 C45 Al2 68.79(9) . . ?
C46 C45 Al2 74.32(10) . . ?
C55 C45 Al2 126.88(11) . . ?
C40 C41 C36 117.93(17) . . ?
C40 C41 Al2 134.64(14) . . ?
C36 C41 Al2 107.36(13) . . ?
C43 C44 C45 110.36(15) . . ?
C43 C44 Al2 72.42(10) . . ?
C45 C44 Al2 73.66(10) . . ?
C43 C44 H44 124.8 . . ?
C45 C44 H44 124.8 . . ?
Al2 C44 H44 120.7 . . ?
C15 C16 C17 106.11(14) . . ?
C15 C16 C26 120.79(15) . . ?
C17 C16 C26 132.64(15) . . ?
C15 C16 Al1 68.79(10) . . ?
C17 C16 Al1 73.64(10) . . ?
C26 C16 Al1 127.67(12) . . ?
C8 C7 C12 120.01(18) . . ?
C8 C7 C6 123.05(18) . . ?
C12 C7 C6 116.93(16) . . ?
C13 C14 C15 105.60(15) . . ?
C13 C14 C22 126.61(16) . . ?
C15 C14 C22 127.75(16) . . ?
C13 C14 Al1 74.08(10) . . ?
C15 C14 Al1 71.40(10) . . ?
C22 C14 Al1 121.26(12) . . ?
C13 C17 C16 106.29(15) . . ?
C13 C17 C18 120.88(15) . . ?
C16 C17 C18 132.80(15) . . ?
C13 C17 Al1 69.49(10) . . ?
C16 C17 Al1 69.31(9) . . ?
C18 C17 Al1 127.30(11) . . ?
C42 C46 C45 105.93(15) . . ?
C42 C46 C47 121.11(16) . . ?
C45 C46 C47 132.91(16) . . ?
C42 C46 Al2 70.30(10) . . ?
C45 C46 Al2 68.63(9) . . ?
C47 C46 Al2 127.61(12) . . ?
C14 C13 C17 111.08(15) . . ?
C14 C13 Al1 68.92(10) . . ?
C17 C13 Al1 74.45(10) . . ?
C14 C13 H13 124.5 . . ?
C17 C13 H13 124.5 . . ?
Al1 C13 H13 123.7 . . ?
C31 C30 C35 118.16(18) . . ?
C31 C30 Al2 133.93(15) . . ?
C35 C30 Al2 107.91(14) . . ?
C14 C15 C16 110.83(15) . . ?
C14 C15 Al1 70.98(10) . . ?
C16 C15 Al1 73.98(10) . . ?
C14 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
Al1 C15 H15 122.0 . . ?
C2 C1 C6 118.41(17) . . ?
C2 C1 Al1 133.88(15) . . ?
C6 C1 Al1 107.55(14) . . ?
C34 C35 C30 119.90(18) . . ?
C34 C35 C36 122.89(18) . . ?
C30 C35 C36 117.13(16) . . ?
C58 C55 C57 110.84(16) . . ?
C58 C55 C45 114.13(15) . . ?
C57 C55 C45 108.92(15) . . ?
C58 C55 C56 105.31(16) . . ?
C57 C55 C56 106.40(16) . . ?
C45 C55 C56 110.94(14) . . ?
C11 C12 C7 117.79(17) . . ?
C11 C12 Al1 134.79(15) . . ?
C7 C12 Al1 107.42(13) . . ?
C38 C37 C36 120.45(18) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
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 . . ?
C27 C26 C28 105.99(15) . . ?
C27 C26 C29 110.18(15) . . ?
C28 C26 C29 105.96(15) . . ?
C27 C26 C16 114.15(15) . . ?
C28 C26 C16 111.07(14) . . ?
C29 C26 C16 109.15(14) . . ?
C54B C51 C53 132.8(7) . . ?
C52A C51 C53 116.3(4) . . ?
C54B C51 C43 110.1(5) . . ?
C52A C51 C43 110.9(3) . . ?
C53 C51 C43 109.44(16) . . ?
C52A C51 C54A 105.3(5) . . ?
C53 C51 C54A 103.8(3) . . ?
C43 C51 C54A 110.67(19) . . ?
C54B C51 C52B 99.2(10) . . ?
C53 C51 C52B 92.3(5) . . ?
C43 C51 C52B 108.0(4) . . ?
C50 C47 C49 110.20(16) . . ?
C50 C47 C48 107.19(17) . . ?
C49 C47 C48 105.67(17) . . ?
C50 C47 C46 112.32(15) . . ?
C49 C47 C46 111.39(16) . . ?
C48 C47 C46 109.76(16) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C39 C40 C41 121.96(18) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C24 110.3(2) . . ?
C25 C22 C14 108.47(16) . . ?
C24 C22 C14 110.31(16) . . ?
C25 C22 C23 108.9(2) . . ?
C24 C22 C23 108.44(18) . . ?
C14 C22 C23 110.37(16) . . ?
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 . . ?
C4 C5 C6 120.44(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
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 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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 . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C3 C2 C1 122.04(19) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C37 C38 C39 120.37(18) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.30(19) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C9 C8 120.31(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C4 C3 120.71(19) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
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 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 . . ?
C51 C54B H54A 109.5 . . ?
C51 C54B H54B 109.5 . . ?
H54A C54B H54B 109.5 . . ?
C51 C54B H54C 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C51 C52B H52A 109.5 . . ?
C51 C52B H52B 109.5 . . ?
H52A C52B H52B 109.5 . . ?
C51 C52B H52C 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_ReDr007_a
_database_code_depnum_ccdc_archive 'CCDC 2088759'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilans Universitaet
Germany
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H39 Al Br N'
_chemical_formula_sum            'C32 H39 Al Br N'
_chemical_formula_weight         544.53

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'
Br Br -0.2901 2.4595 '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                   10.4798(12)
_cell_length_b                   15.3785(17)
_cell_length_c                   17.510(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.889(2)
_cell_angle_gamma                90
_cell_volume                     2821.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    4833
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.74


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
glass fiber and transferred to stream of cold nitrogen.
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.508
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4058
_exptl_absorpt_correction_T_max  0.5626
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0410
0.00 -1.00 1.00 0.1160
0.00 1.00 -1.00 0.0900
0.00 0.00 1.00 0.1750
0.00 0.00 -1.00 0.0430
-1.00 -1.00 1.00 0.0920
1.00 1.00 0.00 0.1150
1.00 1.00 -1.00 0.1150
-1.00 -1.00 0.00 0.0640
-1.00 1.00 0.00 0.0480
1.00 0.00 -1.00 0.0850
1.00 1.00 1.00 0.1450
-1.00 -1.00 -1.00 0.0550
1.00 0.00 1.00 0.1350
-1.00 0.00 -1.00 0.0460
1.00 -1.00 1.00 0.1000
-1.00 1.00 -1.00 0.0540
1.00 -1.00 -1.00 0.0320
0.00 -1.00 0.00 0.0580

_exptl_absorpt_process_details   'SadAbs - (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            38353
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.762
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5761
_reflns_number_gt                4442
_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       'Smart NT ver. 5.63 (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)+(0.0540P)²+3.0234P] 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         5761
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_1 Al 0.65465(9) 0.71502(6) 0.25811(5) 0.0194(2) Uani 1 1 d . . . . .
Br1_1 Br 0.68323(3) 0.87110(2) 0.25584(2) 0.02395(11) Uani 1 1 d . . . . .
N1_1 N 0.7525(2) 0.65563(16) 0.41516(14) 0.0192(6) Uani 1 1 d . . . . .
C2_1 C 0.8891(3) 0.6329(2) 0.17770(18) 0.0222(7) Uani 1 1 d . . . . .
H2_1 H 0.946402 0.657332 0.212653 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.9362(3) 0.5829(2) 0.11810(19) 0.0259(7) Uani 1 1 d . . . . .
H3_1 H 1.023446 0.573269 0.114077 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.8518(3) 0.5475(2) 0.0648(2) 0.0290(8) Uani 1 1 d . . . . .
H4_1 H 0.882667 0.515454 0.024008 0.035 Uiso 1 1 calc R U . . .
C5_1 C 0.7216(3) 0.5597(2) 0.07230(19) 0.0264(7) Uani 1 1 d . . . . .
H5_1 H 0.665372 0.535267 0.036707 0.032 Uiso 1 1 calc R U . . .
C6_1 C 0.6741(3) 0.6084(2) 0.13283(18) 0.0206(7) Uani 1 1 d . . . . .
C7_1 C 0.5343(3) 0.6227(2) 0.14379(18) 0.0215(7) Uani 1 1 d . . . . .
C8_1 C 0.4419(3) 0.5849(2) 0.0960(2) 0.0300(8) Uani 1 1 d . . . . .
H8_1 H 0.466474 0.547576 0.057139 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.3129(3) 0.6029(3) 0.1063(2) 0.0341(9) Uani 1 1 d . . . . .
H9_1 H 0.251995 0.577755 0.074002 0.041 Uiso 1 1 calc R U . . .
C10_1 C 0.2749(3) 0.6577(2) 0.1640(2) 0.0278(8) Uani 1 1 d . . . . .
H10_1 H 0.188851 0.669949 0.170622 0.033 Uiso 1 1 calc R U . . .
C11_1 C 0.3666(3) 0.6942(2) 0.21217(19) 0.0247(7) Uani 1 1 d . . . . .
H11_1 H 0.340473 0.731228 0.250922 0.030 Uiso 1 1 calc R U . . .
C12_1 C 0.4971(3) 0.6774(2) 0.20446(18) 0.0216(7) Uani 1 1 d . . . . .
C13_1 C 0.6611(3) 0.69007(19) 0.37399(18) 0.0198(7) Uani 1 1 d . . . . .
C14_1 C 0.5493(3) 0.7115(2) 0.42583(19) 0.0245(7) Uani 1 1 d . . . . .
C15_1 C 0.4496(3) 0.6396(2) 0.4121(2) 0.0300(8) Uani 1 1 d . . . . .
H15A_1 H 0.377886 0.649190 0.444478 0.045 Uiso 1 1 calc R U . . .
H15B_1 H 0.486986 0.584009 0.423678 0.045 Uiso 1 1 calc R U . . .
H15C_1 H 0.421792 0.640583 0.359634 0.045 Uiso 1 1 calc R U . . .
C16_1 C 0.4871(3) 0.7995(2) 0.4094(2) 0.0328(8) Uani 1 1 d . . . . .
H16A_1 H 0.419535 0.809197 0.444858 0.049 Uiso 1 1 calc R U . . .
H16B_1 H 0.452785 0.799861 0.358265 0.049 Uiso 1 1 calc R U . . .
H16C_1 H 0.549723 0.844680 0.414849 0.049 Uiso 1 1 calc R U . . .
C17_1 C 0.6093(3) 0.7090(2) 0.50639(18) 0.0264(7) Uani 1 1 d . . . . .
H17A_1 H 0.631710 0.767264 0.523023 0.032 Uiso 1 1 calc R U . . .
H17B_1 H 0.549551 0.684617 0.542338 0.032 Uiso 1 1 calc R U . . .
C18_1 C 0.7289(3) 0.6522(2) 0.50232(17) 0.0219(7) Uani 1 1 d . . . . .
C19_1 C 0.8417(3) 0.6906(2) 0.54595(18) 0.0256(7) Uani 1 1 d . . . . .
H19A_1 H 0.825367 0.688813 0.599719 0.038 Uiso 1 1 calc R U . . .
H19B_1 H 0.854147 0.749741 0.530306 0.038 Uiso 1 1 calc R U . . .
H19C_1 H 0.917058 0.657398 0.535429 0.038 Uiso 1 1 calc R U . . .
C20_1 C 0.7092(3) 0.5592(2) 0.52920(19) 0.0305(8) Uani 1 1 d . . . . .
H20A_1 H 0.692677 0.559077 0.582967 0.046 Uiso 1 1 calc R U . . .
H20B_1 H 0.784576 0.525755 0.519520 0.046 Uiso 1 1 calc R U . . .
H20C_1 H 0.637914 0.534122 0.502078 0.046 Uiso 1 1 calc R U . . .
C21_1 C 0.8690(3) 0.6183(2) 0.38344(17) 0.0198(7) Uani 1 1 d . . . . .
C22_1 C 0.9785(3) 0.6705(2) 0.37730(17) 0.0208(7) Uani 1 1 d . . . . .
C23_1 C 1.0886(3) 0.6310(2) 0.35004(19) 0.0259(7) Uani 1 1 d . . . . .
H23_1 H 1.162892 0.663726 0.346488 0.031 Uiso 1 1 calc R U . . .
C24_1 C 1.0904(3) 0.5452(2) 0.32829(19) 0.0263(7) Uani 1 1 d . . . . .
H24_1 H 1.165207 0.520343 0.310623 0.032 Uiso 1 1 calc R U . . .
C25_1 C 0.9804(3) 0.4962(2) 0.33279(18) 0.0262(7) Uani 1 1 d . . . . .
H25_1 H 0.981805 0.438538 0.316732 0.031 Uiso 1 1 calc R U . . .
C26_1 C 0.8676(3) 0.5306(2) 0.36069(17) 0.0222(7) Uani 1 1 d . . . . .
C27_1 C 0.7504(3) 0.4717(2) 0.36215(19) 0.0247(7) Uani 1 1 d . . . . .
H27_1 H 0.683193 0.502482 0.389522 0.030 Uiso 1 1 calc R U . . .
C28_1 C 0.6993(3) 0.4516(2) 0.2815(2) 0.0308(8) Uani 1 1 d . . . . .
H28A_1 H 0.627726 0.412899 0.284596 0.046 Uiso 1 1 calc R U . . .
H28B_1 H 0.765303 0.424698 0.252260 0.046 Uiso 1 1 calc R U . . .
H28C_1 H 0.673011 0.504674 0.257012 0.046 Uiso 1 1 calc R U . . .
C29_1 C 0.7778(4) 0.3864(2) 0.4050(2) 0.0330(8) Uani 1 1 d . . . . .
H29A_1 H 0.700406 0.353505 0.408930 0.049 Uiso 1 1 calc R U . . .
H29B_1 H 0.810621 0.399308 0.455199 0.049 Uiso 1 1 calc R U . . .
H29C_1 H 0.839687 0.353200 0.377540 0.049 Uiso 1 1 calc R U . . .
C30_1 C 0.9834(3) 0.7682(2) 0.39316(19) 0.0240(7) Uani 1 1 d . . . . .
H30_1 H 0.900003 0.786933 0.411737 0.029 Uiso 1 1 calc R U . . .
C31_1 C 1.0862(3) 0.7916(2) 0.4536(2) 0.0306(8) Uani 1 1 d . . . . .
H31A_1 H 1.080526 0.852326 0.465745 0.046 Uiso 1 1 calc R U . . .
H31B_1 H 1.169170 0.779151 0.433837 0.046 Uiso 1 1 calc R U . . .
H31C_1 H 1.073012 0.757815 0.498921 0.046 Uiso 1 1 calc R U . . .
C32_1 C 1.0118(3) 0.8176(2) 0.3192(2) 0.0314(8) Uani 1 1 d . . . . .
H32A_1 H 1.008525 0.879037 0.328678 0.047 Uiso 1 1 calc R U . . .
H32B_1 H 0.949458 0.802483 0.280742 0.047 Uiso 1 1 calc R U . . .
H32C_1 H 1.095333 0.802151 0.301970 0.047 Uiso 1 1 calc R U . . .
C1_1 C 0.7589(3) 0.64748(19) 0.18665(18) 0.0197(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1_1 C1_1 1.970(3) . ?
Al1_1 C12_1 1.973(3) . ?
Al1_1 C13_1 2.065(3) . ?
Al1_1 Br1_1 2.4193(10) . ?
N1_1 C13_1 1.302(4) . ?
N1_1 C21_1 1.466(4) . ?
N1_1 C18_1 1.551(4) . ?
C2_1 C3_1 1.393(5) . ?
C2_1 C1_1 1.394(4) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.387(5) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.386(5) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.396(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C1_1 1.419(4) . ?
C6_1 C7_1 1.497(4) . ?
C7_1 C8_1 1.397(5) . ?
C7_1 C12_1 1.414(4) . ?
C8_1 C9_1 1.394(5) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.380(5) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.387(5) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.401(4) . ?
C11_1 H11_1 0.9300 . ?
C13_1 C14_1 1.529(4) . ?
C14_1 C16_1 1.528(5) . ?
C14_1 C17_1 1.536(5) . ?
C14_1 C15_1 1.538(5) . ?
C15_1 H15A_1 0.9600 . ?
C15_1 H15B_1 0.9600 . ?
C15_1 H15C_1 0.9600 . ?
C16_1 H16A_1 0.9600 . ?
C16_1 H16B_1 0.9600 . ?
C16_1 H16C_1 0.9600 . ?
C17_1 C18_1 1.531(4) . ?
C17_1 H17A_1 0.9700 . ?
C17_1 H17B_1 0.9700 . ?
C18_1 C19_1 1.517(4) . ?
C18_1 C20_1 1.520(5) . ?
C19_1 H19A_1 0.9600 . ?
C19_1 H19B_1 0.9600 . ?
C19_1 H19C_1 0.9600 . ?
C20_1 H20A_1 0.9600 . ?
C20_1 H20B_1 0.9600 . ?
C20_1 H20C_1 0.9600 . ?
C21_1 C26_1 1.406(4) . ?
C21_1 C22_1 1.406(4) . ?
C22_1 C23_1 1.394(4) . ?
C22_1 C30_1 1.530(5) . ?
C23_1 C24_1 1.373(5) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.381(5) . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.391(4) . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.527(4) . ?
C27_1 C28_1 1.534(5) . ?
C27_1 C29_1 1.535(5) . ?
C27_1 H27_1 0.9800 . ?
C28_1 H28A_1 0.9600 . ?
C28_1 H28B_1 0.9600 . ?
C28_1 H28C_1 0.9600 . ?
C29_1 H29A_1 0.9600 . ?
C29_1 H29B_1 0.9600 . ?
C29_1 H29C_1 0.9600 . ?
C30_1 C32_1 1.534(5) . ?
C30_1 C31_1 1.541(5) . ?
C30_1 H30_1 0.9800 . ?
C31_1 H31A_1 0.9600 . ?
C31_1 H31B_1 0.9600 . ?
C31_1 H31C_1 0.9600 . ?
C32_1 H32A_1 0.9600 . ?
C32_1 H32B_1 0.9600 . ?
C32_1 H32C_1 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Al1_1 C12_1 90.64(14) . . ?
C1_1 Al1_1 C13_1 121.08(13) . . ?
C12_1 Al1_1 C13_1 115.31(13) . . ?
C1_1 Al1_1 Br1_1 116.27(9) . . ?
C12_1 Al1_1 Br1_1 112.72(10) . . ?
C13_1 Al1_1 Br1_1 101.43(9) . . ?
C13_1 N1_1 C21_1 124.0(3) . . ?
C13_1 N1_1 C18_1 115.6(2) . . ?
C21_1 N1_1 C18_1 120.4(2) . . ?
C3_1 C2_1 C1_1 122.1(3) . . ?
C3_1 C2_1 H2_1 118.9 . . ?
C1_1 C2_1 H2_1 118.9 . . ?
C4_1 C3_1 C2_1 119.4(3) . . ?
C4_1 C3_1 H3_1 120.3 . . ?
C2_1 C3_1 H3_1 120.3 . . ?
C5_1 C4_1 C3_1 120.1(3) . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C4_1 C5_1 C6_1 120.5(3) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C5_1 C6_1 C1_1 120.3(3) . . ?
C5_1 C6_1 C7_1 122.5(3) . . ?
C1_1 C6_1 C7_1 117.2(3) . . ?
C8_1 C7_1 C12_1 120.1(3) . . ?
C8_1 C7_1 C6_1 122.2(3) . . ?
C12_1 C7_1 C6_1 117.7(3) . . ?
C9_1 C8_1 C7_1 120.3(3) . . ?
C9_1 C8_1 H8_1 119.8 . . ?
C7_1 C8_1 H8_1 119.8 . . ?
C10_1 C9_1 C8_1 120.5(3) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C9_1 C10_1 C11_1 119.2(3) . . ?
C9_1 C10_1 H10_1 120.4 . . ?
C11_1 C10_1 H10_1 120.4 . . ?
C10_1 C11_1 C12_1 122.3(3) . . ?
C10_1 C11_1 H11_1 118.8 . . ?
C12_1 C11_1 H11_1 118.8 . . ?
C11_1 C12_1 C7_1 117.6(3) . . ?
C11_1 C12_1 Al1_1 135.3(3) . . ?
C7_1 C12_1 Al1_1 107.1(2) . . ?
N1_1 C13_1 C14_1 108.8(3) . . ?
N1_1 C13_1 Al1_1 129.2(2) . . ?
C14_1 C13_1 Al1_1 122.0(2) . . ?
C16_1 C14_1 C13_1 114.1(3) . . ?
C16_1 C14_1 C17_1 111.2(3) . . ?
C13_1 C14_1 C17_1 103.5(3) . . ?
C16_1 C14_1 C15_1 108.7(3) . . ?
C13_1 C14_1 C15_1 106.1(3) . . ?
C17_1 C14_1 C15_1 113.1(3) . . ?
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 . . ?
C18_1 C17_1 C14_1 107.2(3) . . ?
C18_1 C17_1 H17A_1 110.3 . . ?
C14_1 C17_1 H17A_1 110.3 . . ?
C18_1 C17_1 H17B_1 110.3 . . ?
C14_1 C17_1 H17B_1 110.3 . . ?
H17A_1 C17_1 H17B_1 108.5 . . ?
C19_1 C18_1 C20_1 108.6(3) . . ?
C19_1 C18_1 C17_1 112.7(3) . . ?
C20_1 C18_1 C17_1 114.0(3) . . ?
C19_1 C18_1 N1_1 110.3(2) . . ?
C20_1 C18_1 N1_1 111.2(3) . . ?
C17_1 C18_1 N1_1 99.7(2) . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C18_1 C20_1 H20A_1 109.5 . . ?
C18_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C26_1 C21_1 C22_1 122.1(3) . . ?
C26_1 C21_1 N1_1 118.6(3) . . ?
C22_1 C21_1 N1_1 119.4(3) . . ?
C23_1 C22_1 C21_1 117.3(3) . . ?
C23_1 C22_1 C30_1 117.7(3) . . ?
C21_1 C22_1 C30_1 124.9(3) . . ?
C24_1 C23_1 C22_1 121.9(3) . . ?
C24_1 C23_1 H23_1 119.1 . . ?
C22_1 C23_1 H23_1 119.1 . . ?
C23_1 C24_1 C25_1 119.6(3) . . ?
C23_1 C24_1 H24_1 120.2 . . ?
C25_1 C24_1 H24_1 120.2 . . ?
C24_1 C25_1 C26_1 121.8(3) . . ?
C24_1 C25_1 H25_1 119.1 . . ?
C26_1 C25_1 H25_1 119.1 . . ?
C25_1 C26_1 C21_1 117.4(3) . . ?
C25_1 C26_1 C27_1 117.9(3) . . ?
C21_1 C26_1 C27_1 124.7(3) . . ?
C26_1 C27_1 C28_1 111.9(3) . . ?
C26_1 C27_1 C29_1 111.7(3) . . ?
C28_1 C27_1 C29_1 109.8(3) . . ?
C26_1 C27_1 H27_1 107.8 . . ?
C28_1 C27_1 H27_1 107.8 . . ?
C29_1 C27_1 H27_1 107.8 . . ?
C27_1 C28_1 H28A_1 109.5 . . ?
C27_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C27_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C27_1 C29_1 H29A_1 109.5 . . ?
C27_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C27_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C22_1 C30_1 C32_1 109.8(3) . . ?
C22_1 C30_1 C31_1 112.0(3) . . ?
C32_1 C30_1 C31_1 108.7(3) . . ?
C22_1 C30_1 H30_1 108.7 . . ?
C32_1 C30_1 H30_1 108.7 . . ?
C31_1 C30_1 H30_1 108.7 . . ?
C30_1 C31_1 H31A_1 109.5 . . ?
C30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C30_1 C32_1 H32A_1 109.5 . . ?
C30_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C30_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C2_1 C1_1 C6_1 117.5(3) . . ?
C2_1 C1_1 Al1_1 135.2(2) . . ?
C6_1 C1_1 Al1_1 107.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 C2_1 C3_1 C4_1 1.2(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.9(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.7(5) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.3(5) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.4(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 3.0(5) . . . . ?
C1_1 C6_1 C7_1 C8_1 -177.7(3) . . . . ?
C5_1 C6_1 C7_1 C12_1 -176.3(3) . . . . ?
C1_1 C6_1 C7_1 C12_1 3.0(4) . . . . ?
C12_1 C7_1 C8_1 C9_1 2.0(5) . . . . ?
C6_1 C7_1 C8_1 C9_1 -177.3(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.4(6) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.5(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 -0.2(5) . . . . ?
C10_1 C11_1 C12_1 C7_1 1.6(5) . . . . ?
C10_1 C11_1 C12_1 Al1_1 179.5(3) . . . . ?
C8_1 C7_1 C12_1 C11_1 -2.5(5) . . . . ?
C6_1 C7_1 C12_1 C11_1 176.8(3) . . . . ?
C8_1 C7_1 C12_1 Al1_1 179.1(3) . . . . ?
C6_1 C7_1 C12_1 Al1_1 -1.6(3) . . . . ?
C21_1 N1_1 C13_1 C14_1 173.0(3) . . . . ?
C18_1 N1_1 C13_1 C14_1 -4.3(3) . . . . ?
C21_1 N1_1 C13_1 Al1_1 -6.8(4) . . . . ?
C18_1 N1_1 C13_1 Al1_1 175.9(2) . . . . ?
N1_1 C13_1 C14_1 C16_1 137.9(3) . . . . ?
Al1_1 C13_1 C14_1 C16_1 -42.3(4) . . . . ?
N1_1 C13_1 C14_1 C17_1 16.9(3) . . . . ?
Al1_1 C13_1 C14_1 C17_1 -163.3(2) . . . . ?
N1_1 C13_1 C14_1 C15_1 -102.5(3) . . . . ?
Al1_1 C13_1 C14_1 C15_1 77.3(3) . . . . ?
C16_1 C14_1 C17_1 C18_1 -145.9(3) . . . . ?
C13_1 C14_1 C17_1 C18_1 -23.0(3) . . . . ?
C15_1 C14_1 C17_1 C18_1 91.4(3) . . . . ?
C14_1 C17_1 C18_1 C19_1 136.9(3) . . . . ?
C14_1 C17_1 C18_1 C20_1 -98.7(3) . . . . ?
C14_1 C17_1 C18_1 N1_1 19.9(3) . . . . ?
C13_1 N1_1 C18_1 C19_1 -128.9(3) . . . . ?
C21_1 N1_1 C18_1 C19_1 53.7(4) . . . . ?
C13_1 N1_1 C18_1 C20_1 110.6(3) . . . . ?
C21_1 N1_1 C18_1 C20_1 -66.9(3) . . . . ?
C13_1 N1_1 C18_1 C17_1 -10.1(3) . . . . ?
C21_1 N1_1 C18_1 C17_1 172.5(3) . . . . ?
C13_1 N1_1 C21_1 C26_1 -87.0(4) . . . . ?
C18_1 N1_1 C21_1 C26_1 90.2(3) . . . . ?
C13_1 N1_1 C21_1 C22_1 93.6(4) . . . . ?
C18_1 N1_1 C21_1 C22_1 -89.2(3) . . . . ?
C26_1 C21_1 C22_1 C23_1 -2.2(5) . . . . ?
N1_1 C21_1 C22_1 C23_1 177.2(3) . . . . ?
C26_1 C21_1 C22_1 C30_1 173.5(3) . . . . ?
N1_1 C21_1 C22_1 C30_1 -7.2(5) . . . . ?
C21_1 C22_1 C23_1 C24_1 1.4(5) . . . . ?
C30_1 C22_1 C23_1 C24_1 -174.6(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.5(5) . . . . ?
C23_1 C24_1 C25_1 C26_1 -1.6(5) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.8(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 179.0(3) . . . . ?
C22_1 C21_1 C26_1 C25_1 1.1(5) . . . . ?
N1_1 C21_1 C26_1 C25_1 -178.2(3) . . . . ?
C22_1 C21_1 C26_1 C27_1 -176.8(3) . . . . ?
N1_1 C21_1 C26_1 C27_1 3.8(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 -69.4(4) . . . . ?
C21_1 C26_1 C27_1 C28_1 108.6(4) . . . . ?
C25_1 C26_1 C27_1 C29_1 54.1(4) . . . . ?
C21_1 C26_1 C27_1 C29_1 -127.9(3) . . . . ?
C23_1 C22_1 C30_1 C32_1 61.0(4) . . . . ?
C21_1 C22_1 C30_1 C32_1 -114.7(3) . . . . ?
C23_1 C22_1 C30_1 C31_1 -60.0(4) . . . . ?
C21_1 C22_1 C30_1 C31_1 124.4(3) . . . . ?
C3_1 C2_1 C1_1 C6_1 0.7(5) . . . . ?
C3_1 C2_1 C1_1 Al1_1 -177.5(3) . . . . ?
C5_1 C6_1 C1_1 C2_1 -2.0(4) . . . . ?
C7_1 C6_1 C1_1 C2_1 178.7(3) . . . . ?
C5_1 C6_1 C1_1 Al1_1 176.7(3) . . . . ?
C7_1 C6_1 C1_1 Al1_1 -2.6(3) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.084

