# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1878104'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Al2 Br2'
_chemical_formula_sum            'C34 H58 Al2 Br2'
_chemical_formula_weight         680.58

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'
Br Br -0.2901 2.4595 '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                   10.367(2)
_cell_length_b                   12.452(3)
_cell_length_c                   15.704(3)
_cell_angle_alpha                69.094(5)
_cell_angle_beta                 88.918(6)
_cell_angle_gamma                67.783(5)
_cell_volume                     1737.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.31


_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    1.301
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.544
_exptl_crystal_size_min          0.534
_exptl_absorpt_coefficient_mu    2.404
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.226679
_exptl_absorpt_correction_T_max  0.332251
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -1.00 2.00 0.1970
-2.00 -1.00 1.00 0.3110
2.00 0.00 1.00 0.1870
0.00 -1.00 2.00 0.2120
0.00 1.00 -2.00 0.2890
1.00 0.00 1.00 0.2050
-1.00 -1.00 2.00 0.2680
1.00 1.00 -2.00 0.2960
2.00 1.00 0.00 0.2120
-2.00 -1.00 0.00 0.3080
1.00 0.00 2.00 0.2150
-1.00 0.00 -2.00 0.3310
2.00 1.00 1.00 0.1950
-2.00 -1.00 -1.00 0.3130
-2.00 -1.00 -2.00 0.3250
0.00 0.00 1.00 0.2450
0.00 0.00 -1.00 0.2670
1.00 1.00 2.00 0.2800
-1.00 -1.00 -2.00 0.3020
-1.00 -1.00 -1.00 0.2960
2.00 2.00 1.00 0.2150
-2.00 -2.00 -1.00 0.3070
-1.00 -2.00 -2.00 0.2840
0.00 1.00 2.00 0.2940
0.00 -1.00 -2.00 0.3430
-1.00 0.00 2.00 0.2630
1.00 0.00 -2.00 0.3120
1.00 2.00 0.00 0.2520
-1.00 -2.00 0.00 0.2880
-1.00 2.00 2.00 0.2940
1.00 -2.00 -2.00 0.2590
0.00 -2.00 -1.00 0.2160
0.00 2.00 1.00 0.2670
-1.00 2.00 0.00 0.2960
1.00 -2.00 0.00 0.1750
0.00 2.00 -1.00 0.2590
0.00 -2.00 1.00 0.2340

_exptl_absorpt_process_details   'TwinAbs 2012/ (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            6846
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6846
_reflns_number_gt                5460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refined as a 2-component twin.The 
crystal was a pseudo-merohedral twin with domains rotated by 179.9 °
around real axis [  1.000  0.052 -0.026]. The BASF parameter was refined to 0°.
The structure was refined using TWIN keyword 
(matrix: twin 0.95 0.10 -0.05 0.975 -0.95 -0.03 0 0 -1 2

).
 The BASF parameter was refined to 0°.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²+20.5734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6846
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2664
_refine_ls_wR_factor_gt          0.2567
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
Br1 Br 0.44915(10) 0.38896(7) 0.11230(6) 0.0250(3) Uani 1 1 d . . . . .
Al1 Al 0.4150(3) 0.3901(2) 0.26216(16) 0.0161(5) Uani 1 1 d . . . . .
Al2 Al 0.3039(3) 0.6267(2) 0.23184(16) 0.0161(5) Uani 1 1 d . . . . .
Br2 Br 0.37219(9) 0.63406(7) 0.37333(5) 0.0232(3) Uani 1 1 d . . . . .
C1_1 C 0.6012(8) 0.2573(7) 0.3683(5) 0.0176(16) Uani 1 1 d . . . . .
C2_1 C 0.4958(9) 0.3037(7) 0.4199(5) 0.0180(16) Uani 1 1 d . . . . .
H2_1 H 0.502891 0.349200 0.455628 0.022 Uiso 1 1 calc R U . . .
C3_1 C 0.3779(9) 0.2739(7) 0.4118(5) 0.0185(16) Uani 1 1 d . . . . .
C4_1 C 0.4117(9) 0.2043(7) 0.3506(5) 0.0167(16) Uani 1 1 d . . . . .
C5_1 C 0.5498(9) 0.1925(7) 0.3282(5) 0.0166(15) Uani 1 1 d . . . . .
H5_1 H 0.599937 0.147800 0.291806 0.020 Uiso 1 1 calc R U . . .
C6_1 C 0.7467(9) 0.2595(8) 0.3637(6) 0.0204(17) Uani 1 1 d . . . . .
C7_1 C 0.7513(10) 0.3672(9) 0.3876(6) 0.0260(19) Uani 1 1 d . . . . .
H7A_1 H 0.847644 0.362754 0.389280 0.039 Uiso 1 1 calc R U . . .
H7B_1 H 0.720121 0.360336 0.447924 0.039 Uiso 1 1 calc R U . . .
H7C_1 H 0.688889 0.447397 0.340866 0.039 Uiso 1 1 calc R U . . .
C8_1 C 0.7906(10) 0.2745(9) 0.2682(6) 0.0273(19) Uani 1 1 d . . . . .
H8A_1 H 0.881296 0.282402 0.266095 0.041 Uiso 1 1 calc R U . . .
H8B_1 H 0.719453 0.349818 0.222151 0.041 Uiso 1 1 calc R U . . .
H8C_1 H 0.799378 0.200925 0.255175 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.8513(10) 0.1346(9) 0.4344(7) 0.033(2) Uani 1 1 d . . . . .
H9A_1 H 0.947135 0.130761 0.429087 0.050 Uiso 1 1 calc R U . . .
H9B_1 H 0.843659 0.064965 0.422563 0.050 Uiso 1 1 calc R U . . .
H9C_1 H 0.829667 0.128581 0.496526 0.050 Uiso 1 1 calc R U . . .
C10_1 C 0.3403(9) 0.1307(7) 0.3225(6) 0.0195(17) Uani 1 1 d . . . . .
C11_1 C 0.4069(11) 0.0921(9) 0.2439(7) 0.030(2) Uani 1 1 d . . . . .
H11A_1 H 0.350632 0.057724 0.220918 0.045 Uiso 1 1 calc R U . . .
H11B_1 H 0.502745 0.028412 0.266906 0.045 Uiso 1 1 calc R U . . .
H11C_1 H 0.409576 0.165576 0.193910 0.045 Uiso 1 1 calc R U . . .
C12_1 C 0.3652(11) 0.0074(8) 0.4033(6) 0.028(2) Uani 1 1 d . . . . .
H12A_1 H 0.334033 -0.045163 0.382295 0.042 Uiso 1 1 calc R U . . .
H12B_1 H 0.311788 0.025523 0.452233 0.042 Uiso 1 1 calc R U . . .
H12C_1 H 0.465604 -0.036765 0.427018 0.042 Uiso 1 1 calc R U . . .
C13_1 C 0.1823(10) 0.2066(8) 0.2871(7) 0.028(2) Uani 1 1 d . . . . .
H13A_1 H 0.144682 0.156959 0.266980 0.041 Uiso 1 1 calc R U . . .
H13B_1 H 0.169019 0.284328 0.235234 0.041 Uiso 1 1 calc R U . . .
H13C_1 H 0.132581 0.226787 0.336672 0.041 Uiso 1 1 calc R U . . .
C14_1 C 0.2526(8) 0.3132(7) 0.4626(5) 0.0183(16) Uani 1 1 d . . . . .
C15_1 C 0.2020(10) 0.2069(8) 0.5126(6) 0.0251(19) Uani 1 1 d . . . . .
H15A_1 H 0.126528 0.236022 0.547807 0.038 Uiso 1 1 calc R U . . .
H15B_1 H 0.280735 0.133631 0.554546 0.038 Uiso 1 1 calc R U . . .
H15C_1 H 0.166729 0.183939 0.467140 0.038 Uiso 1 1 calc R U . . .
C16_1 C 0.1257(9) 0.4270(8) 0.3974(6) 0.0249(18) Uani 1 1 d . . . . .
H16A_1 H 0.046238 0.447432 0.431937 0.037 Uiso 1 1 calc R U . . .
H16B_1 H 0.099033 0.406483 0.347518 0.037 Uiso 1 1 calc R U . . .
H16C_1 H 0.151458 0.499153 0.371509 0.037 Uiso 1 1 calc R U . . .
C17_1 C 0.2914(9) 0.3501(8) 0.5388(6) 0.0240(18) Uani 1 1 d . . . . .
H17A_1 H 0.210931 0.371628 0.572393 0.036 Uiso 1 1 calc R U . . .
H17B_1 H 0.316119 0.422643 0.511362 0.036 Uiso 1 1 calc R U . . .
H17C_1 H 0.371759 0.279662 0.581335 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.2387(8) 0.8268(7) 0.1608(5) 0.0169(16) Uani 1 1 d . . . . .
H1_2 H 0.251305 0.874726 0.192870 0.020 Uiso 1 1 calc R U . . .
C2_2 C 0.1139(9) 0.8036(7) 0.1560(5) 0.0188(16) Uani 1 1 d . . . . .
C3_2 C 0.1376(8) 0.7353(7) 0.0933(5) 0.0164(16) Uani 1 1 d . . . . .
C4_2 C 0.2752(9) 0.7153(7) 0.0703(5) 0.0174(16) Uani 1 1 d . . . . .
H4_2 H 0.318208 0.671240 0.031968 0.021 Uiso 1 1 calc R U . . .
C5_2 C 0.3408(9) 0.7695(7) 0.1118(5) 0.0173(16) Uani 1 1 d . . . . .
C6_2 C -0.0142(9) 0.8671(8) 0.1963(6) 0.0248(19) Uani 1 1 d . . . . .
C7_2 C 0.0253(10) 0.9058(9) 0.2719(7) 0.030(2) Uani 1 1 d . . . . .
H7A_2 H -0.060355 0.949456 0.293894 0.045 Uiso 1 1 calc R U . . .
H7B_2 H 0.074204 0.961574 0.246563 0.045 Uiso 1 1 calc R U . . .
H7C_2 H 0.086948 0.830835 0.323193 0.045 Uiso 1 1 calc R U . . .
C8_2 C -0.0928(10) 0.7817(9) 0.2421(6) 0.027(2) Uani 1 1 d . . . . .
H8A_2 H -0.175879 0.828209 0.264676 0.041 Uiso 1 1 calc R U . . .
H8B_2 H -0.030204 0.707868 0.293662 0.041 Uiso 1 1 calc R U . . .
H8C_2 H -0.122206 0.755101 0.196811 0.041 Uiso 1 1 calc R U . . .
C9_2 C -0.1148(10) 0.9889(8) 0.1195(7) 0.031(2) Uani 1 1 d . . . . .
H9A_2 H -0.193254 1.034134 0.146029 0.046 Uiso 1 1 calc R U . . .
H9B_2 H -0.151198 0.968045 0.073108 0.046 Uiso 1 1 calc R U . . .
H9C_2 H -0.063723 1.041769 0.090685 0.046 Uiso 1 1 calc R U . . .
C10_2 C 0.0423(9) 0.6888(8) 0.0522(6) 0.0215(17) Uani 1 1 d . . . . .
C11_2 C 0.0338(10) 0.5703(9) 0.1229(6) 0.028(2) Uani 1 1 d . . . . .
H11A_2 H -0.031832 0.547415 0.096394 0.043 Uiso 1 1 calc R U . . .
H11B_2 H 0.000734 0.586050 0.177872 0.043 Uiso 1 1 calc R U . . .
H11C_2 H 0.127222 0.501686 0.139675 0.043 Uiso 1 1 calc R U . . .
C12_2 C -0.1063(10) 0.7905(9) 0.0134(6) 0.028(2) Uani 1 1 d . . . . .
H12A_2 H -0.160251 0.759311 -0.015022 0.042 Uiso 1 1 calc R U . . .
H12B_2 H -0.100128 0.865326 -0.032892 0.042 Uiso 1 1 calc R U . . .
H12C_2 H -0.153366 0.811830 0.063361 0.042 Uiso 1 1 calc R U . . .
C13_2 C 0.1047(10) 0.6561(9) -0.0287(6) 0.0266(19) Uani 1 1 d . . . . .
H13A_2 H 0.040582 0.634569 -0.058012 0.040 Uiso 1 1 calc R U . . .
H13B_2 H 0.195625 0.584431 -0.006309 0.040 Uiso 1 1 calc R U . . .
H13C_2 H 0.117994 0.728225 -0.073506 0.040 Uiso 1 1 calc R U . . .
C14_2 C 0.4846(9) 0.7746(7) 0.0989(5) 0.0183(16) Uani 1 1 d . . . . .
C15_2 C 0.4785(9) 0.8556(7) -0.0027(6) 0.0213(17) Uani 1 1 d . . . . .
H15A_2 H 0.566074 0.868621 -0.011723 0.032 Uiso 1 1 calc R U . . .
H15B_2 H 0.398904 0.936759 -0.019311 0.032 Uiso 1 1 calc R U . . .
H15C_2 H 0.466741 0.812784 -0.041800 0.032 Uiso 1 1 calc R U . . .
C16_2 C 0.5215(10) 0.8340(9) 0.1613(6) 0.0272(19) Uani 1 1 d . . . . .
H16A_2 H 0.616374 0.832137 0.154429 0.041 Uiso 1 1 calc R U . . .
H16B_2 H 0.517810 0.786366 0.225611 0.041 Uiso 1 1 calc R U . . .
H16C_2 H 0.453693 0.920917 0.143450 0.041 Uiso 1 1 calc R U . . .
C17_2 C 0.5979(10) 0.6422(8) 0.1213(6) 0.0257(19) Uani 1 1 d . . . . .
H17A_2 H 0.689201 0.647041 0.109799 0.039 Uiso 1 1 calc R U . . .
H17B_2 H 0.573955 0.604350 0.082249 0.039 Uiso 1 1 calc R U . . .
H17C_2 H 0.602938 0.590729 0.186093 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
Br1 Al1 2.378(3) . ?
Al1 C5_1 2.172(8) . ?
Al1 C1_1 2.231(8) . ?
Al1 C4_1 2.247(8) . ?
Al1 C2_1 2.343(8) . ?
Al1 C3_1 2.392(8) . ?
Al1 Al2 2.586(3) . ?
Al2 C1_2 2.164(8) . ?
Al2 C5_2 2.226(8) . ?
Al2 C2_2 2.255(8) . ?
Al2 C4_2 2.351(8) . ?
Al2 Br2 2.387(3) . ?
Al2 C3_2 2.412(8) . ?
C1_1 C2_1 1.417(12) . ?
C1_1 C5_1 1.425(11) . ?
C1_1 C6_1 1.519(11) . ?
C2_1 C3_1 1.424(12) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.465(11) . ?
C3_1 C14_1 1.524(12) . ?
C4_1 C5_1 1.434(12) . ?
C4_1 C10_1 1.548(11) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C8_1 1.526(12) . ?
C6_1 C7_1 1.533(12) . ?
C6_1 C9_1 1.537(11) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C12_1 1.535(11) . ?
C10_1 C11_1 1.540(12) . ?
C10_1 C13_1 1.541(12) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C17_1 1.534(12) . ?
C14_1 C16_1 1.547(11) . ?
C14_1 C15_1 1.554(11) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 C5_2 1.419(12) . ?
C1_2 C2_2 1.437(12) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.479(11) . ?
C2_2 C6_2 1.523(12) . ?
C3_2 C4_2 1.415(12) . ?
C3_2 C10_2 1.566(12) . ?
C4_2 C5_2 1.421(11) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C14_2 1.523(12) . ?
C6_2 C7_2 1.544(13) . ?
C6_2 C9_2 1.546(12) . ?
C6_2 C8_2 1.549(12) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C13_2 1.528(12) . ?
C10_2 C11_2 1.530(12) . ?
C10_2 C12_2 1.535(12) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C17_2 1.536(11) . ?
C14_2 C15_2 1.542(11) . ?
C14_2 C16_2 1.548(12) . ?
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 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5_1 Al1 C1_1 37.7(3) . . ?
C5_1 Al1 C4_1 37.8(3) . . ?
C1_1 Al1 C4_1 63.2(3) . . ?
C5_1 Al1 C2_1 60.0(3) . . ?
C1_1 Al1 C2_1 36.0(3) . . ?
C4_1 Al1 C2_1 60.1(3) . . ?
C5_1 Al1 Br1 92.7(2) . . ?
C1_1 Al1 Br1 113.8(2) . . ?
C4_1 Al1 Br1 107.6(2) . . ?
C2_1 Al1 Br1 149.4(2) . . ?
C5_1 Al1 C3_1 61.1(3) . . ?
C1_1 Al1 C3_1 61.1(3) . . ?
C4_1 Al1 C3_1 36.6(3) . . ?
C2_1 Al1 C3_1 35.0(3) . . ?
Br1 Al1 C3_1 144.0(2) . . ?
C5_1 Al1 Al2 159.3(2) . . ?
C1_1 Al1 Al2 121.8(2) . . ?
C4_1 Al1 Al2 143.1(2) . . ?
C2_1 Al1 Al2 101.3(2) . . ?
Br1 Al1 Al2 102.70(10) . . ?
C3_1 Al1 Al2 109.6(2) . . ?
C1_2 Al2 C5_2 37.7(3) . . ?
C1_2 Al2 C2_2 37.9(3) . . ?
C5_2 Al2 C2_2 63.7(3) . . ?
C1_2 Al2 C4_2 59.8(3) . . ?
C5_2 Al2 C4_2 36.0(3) . . ?
C2_2 Al2 C4_2 60.6(3) . . ?
C1_2 Al2 Br2 92.1(2) . . ?
C5_2 Al2 Br2 111.3(2) . . ?
C2_2 Al2 Br2 108.5(2) . . ?
C4_2 Al2 Br2 147.2(2) . . ?
C1_2 Al2 C3_2 60.3(3) . . ?
C5_2 Al2 C3_2 60.5(3) . . ?
C2_2 Al2 C3_2 36.8(3) . . ?
C4_2 Al2 C3_2 34.5(3) . . ?
Br2 Al2 C3_2 145.2(2) . . ?
C1_2 Al2 Al1 159.7(3) . . ?
C5_2 Al2 Al1 122.6(2) . . ?
C2_2 Al2 Al1 141.9(2) . . ?
C4_2 Al2 Al1 101.3(2) . . ?
Br2 Al2 Al1 103.21(10) . . ?
C3_2 Al2 Al1 109.1(2) . . ?
C2_1 C1_1 C5_1 105.4(7) . . ?
C2_1 C1_1 C6_1 129.0(8) . . ?
C5_1 C1_1 C6_1 125.3(7) . . ?
C2_1 C1_1 Al1 76.3(4) . . ?
C5_1 C1_1 Al1 68.9(4) . . ?
C6_1 C1_1 Al1 124.6(5) . . ?
C1_1 C2_1 C3_1 111.9(7) . . ?
C1_1 C2_1 Al1 67.7(4) . . ?
C3_1 C2_1 Al1 74.4(4) . . ?
C1_1 C2_1 H2_1 124.0 . . ?
C3_1 C2_1 H2_1 124.0 . . ?
Al1 C2_1 H2_1 125.4 . . ?
C2_1 C3_1 C4_1 105.4(7) . . ?
C2_1 C3_1 C14_1 120.9(7) . . ?
C4_1 C3_1 C14_1 133.6(8) . . ?
C2_1 C3_1 Al1 70.6(4) . . ?
C4_1 C3_1 Al1 66.3(4) . . ?
C14_1 C3_1 Al1 127.9(5) . . ?
C5_1 C4_1 C3_1 106.9(7) . . ?
C5_1 C4_1 C10_1 119.5(7) . . ?
C3_1 C4_1 C10_1 132.8(7) . . ?
C5_1 C4_1 Al1 68.3(4) . . ?
C3_1 C4_1 Al1 77.1(4) . . ?
C10_1 C4_1 Al1 126.8(5) . . ?
C1_1 C5_1 C4_1 110.3(7) . . ?
C1_1 C5_1 Al1 73.4(4) . . ?
C4_1 C5_1 Al1 73.9(4) . . ?
C1_1 C5_1 H5_1 124.9 . . ?
C4_1 C5_1 H5_1 124.9 . . ?
Al1 C5_1 H5_1 119.5 . . ?
C1_1 C6_1 C8_1 111.4(7) . . ?
C1_1 C6_1 C7_1 110.8(7) . . ?
C8_1 C6_1 C7_1 108.6(7) . . ?
C1_1 C6_1 C9_1 107.9(7) . . ?
C8_1 C6_1 C9_1 109.1(7) . . ?
C7_1 C6_1 C9_1 108.9(8) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C12_1 C10_1 C11_1 105.4(7) . . ?
C12_1 C10_1 C13_1 110.9(7) . . ?
C11_1 C10_1 C13_1 105.8(7) . . ?
C12_1 C10_1 C4_1 109.7(7) . . ?
C11_1 C10_1 C4_1 111.2(7) . . ?
C13_1 C10_1 C4_1 113.5(7) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C3_1 C14_1 C17_1 110.6(7) . . ?
C3_1 C14_1 C16_1 111.8(7) . . ?
C17_1 C14_1 C16_1 107.6(7) . . ?
C3_1 C14_1 C15_1 113.6(7) . . ?
C17_1 C14_1 C15_1 104.9(7) . . ?
C16_1 C14_1 C15_1 107.9(7) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C5_2 C1_2 C2_2 111.7(7) . . ?
C5_2 C1_2 Al2 73.6(4) . . ?
C2_2 C1_2 Al2 74.5(4) . . ?
C5_2 C1_2 H1_2 124.1 . . ?
C2_2 C1_2 H1_2 124.1 . . ?
Al2 C1_2 H1_2 119.4 . . ?
C1_2 C2_2 C3_2 104.7(7) . . ?
C1_2 C2_2 C6_2 120.2(7) . . ?
C3_2 C2_2 C6_2 134.0(8) . . ?
C1_2 C2_2 Al2 67.6(4) . . ?
C3_2 C2_2 Al2 77.4(4) . . ?
C6_2 C2_2 Al2 127.2(6) . . ?
C4_2 C3_2 C2_2 106.8(7) . . ?
C4_2 C3_2 C10_2 120.7(7) . . ?
C2_2 C3_2 C10_2 132.5(7) . . ?
C4_2 C3_2 Al2 70.4(4) . . ?
C2_2 C3_2 Al2 65.9(4) . . ?
C10_2 C3_2 Al2 129.4(5) . . ?
C3_2 C4_2 C5_2 111.4(7) . . ?
C3_2 C4_2 Al2 75.1(4) . . ?
C5_2 C4_2 Al2 67.2(4) . . ?
C3_2 C4_2 H4_2 124.3 . . ?
C5_2 C4_2 H4_2 124.3 . . ?
Al2 C4_2 H4_2 124.9 . . ?
C1_2 C5_2 C4_2 105.1(7) . . ?
C1_2 C5_2 C14_2 127.6(7) . . ?
C4_2 C5_2 C14_2 127.1(7) . . ?
C1_2 C5_2 Al2 68.8(4) . . ?
C4_2 C5_2 Al2 76.8(5) . . ?
C14_2 C5_2 Al2 123.0(5) . . ?
C2_2 C6_2 C7_2 112.2(7) . . ?
C2_2 C6_2 C9_2 109.0(7) . . ?
C7_2 C6_2 C9_2 106.6(7) . . ?
C2_2 C6_2 C8_2 113.0(7) . . ?
C7_2 C6_2 C8_2 105.7(8) . . ?
C9_2 C6_2 C8_2 110.2(8) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C13_2 C10_2 C11_2 107.2(7) . . ?
C13_2 C10_2 C12_2 106.1(7) . . ?
C11_2 C10_2 C12_2 110.0(8) . . ?
C13_2 C10_2 C3_2 109.5(7) . . ?
C11_2 C10_2 C3_2 111.7(7) . . ?
C12_2 C10_2 C3_2 112.2(7) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C10_2 C13_2 H13A_2 109.5 . . ?
C10_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C10_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C5_2 C14_2 C17_2 110.2(7) . . ?
C5_2 C14_2 C15_2 107.5(7) . . ?
C17_2 C14_2 C15_2 109.2(7) . . ?
C5_2 C14_2 C16_2 110.9(7) . . ?
C17_2 C14_2 C16_2 109.5(7) . . ?
C15_2 C14_2 C16_2 109.5(7) . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C14_2 C16_2 H16A_2 109.5 . . ?
C14_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C14_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C14_2 C17_2 H17A_2 109.5 . . ?
C14_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C14_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 -1.7(9) . . . . ?
C6_1 C1_1 C2_1 C3_1 -174.8(7) . . . . ?
Al1 C1_1 C2_1 C3_1 61.4(6) . . . . ?
C5_1 C1_1 C2_1 Al1 -63.2(5) . . . . ?
C6_1 C1_1 C2_1 Al1 123.7(8) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.1(8) . . . . ?
Al1 C2_1 C3_1 C4_1 57.4(5) . . . . ?
C1_1 C2_1 C3_1 C14_1 179.2(6) . . . . ?
Al1 C2_1 C3_1 C14_1 -123.3(7) . . . . ?
C1_1 C2_1 C3_1 Al1 -57.5(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 2.0(8) . . . . ?
C14_1 C3_1 C4_1 C5_1 -177.3(8) . . . . ?
Al1 C3_1 C4_1 C5_1 62.2(5) . . . . ?
C2_1 C3_1 C4_1 C10_1 171.2(8) . . . . ?
C14_1 C3_1 C4_1 C10_1 -8.0(14) . . . . ?
Al1 C3_1 C4_1 C10_1 -128.6(9) . . . . ?
C2_1 C3_1 C4_1 Al1 -60.2(5) . . . . ?
C14_1 C3_1 C4_1 Al1 120.6(8) . . . . ?
C2_1 C1_1 C5_1 C4_1 3.0(8) . . . . ?
C6_1 C1_1 C5_1 C4_1 176.5(7) . . . . ?
Al1 C1_1 C5_1 C4_1 -65.3(5) . . . . ?
C2_1 C1_1 C5_1 Al1 68.3(5) . . . . ?
C6_1 C1_1 C5_1 Al1 -118.3(7) . . . . ?
C3_1 C4_1 C5_1 C1_1 -3.2(8) . . . . ?
C10_1 C4_1 C5_1 C1_1 -174.1(7) . . . . ?
Al1 C4_1 C5_1 C1_1 64.9(5) . . . . ?
C3_1 C4_1 C5_1 Al1 -68.1(5) . . . . ?
C10_1 C4_1 C5_1 Al1 121.0(7) . . . . ?
C2_1 C1_1 C6_1 C8_1 -146.3(8) . . . . ?
C5_1 C1_1 C6_1 C8_1 41.8(10) . . . . ?
Al1 C1_1 C6_1 C8_1 -45.5(9) . . . . ?
C2_1 C1_1 C6_1 C7_1 -25.3(11) . . . . ?
C5_1 C1_1 C6_1 C7_1 162.9(7) . . . . ?
Al1 C1_1 C6_1 C7_1 75.6(9) . . . . ?
C2_1 C1_1 C6_1 C9_1 93.9(10) . . . . ?
C5_1 C1_1 C6_1 C9_1 -77.9(10) . . . . ?
Al1 C1_1 C6_1 C9_1 -165.2(6) . . . . ?
C5_1 C4_1 C10_1 C12_1 95.5(9) . . . . ?
C3_1 C4_1 C10_1 C12_1 -72.6(11) . . . . ?
Al1 C4_1 C10_1 C12_1 179.3(6) . . . . ?
C5_1 C4_1 C10_1 C11_1 -20.7(10) . . . . ?
C3_1 C4_1 C10_1 C11_1 171.2(8) . . . . ?
Al1 C4_1 C10_1 C11_1 63.0(9) . . . . ?
C5_1 C4_1 C10_1 C13_1 -139.8(8) . . . . ?
C3_1 C4_1 C10_1 C13_1 52.1(11) . . . . ?
Al1 C4_1 C10_1 C13_1 -56.1(9) . . . . ?
C2_1 C3_1 C14_1 C17_1 -16.0(10) . . . . ?
C4_1 C3_1 C14_1 C17_1 163.1(8) . . . . ?
Al1 C3_1 C14_1 C17_1 -104.7(7) . . . . ?
C2_1 C3_1 C14_1 C16_1 103.8(9) . . . . ?
C4_1 C3_1 C14_1 C16_1 -77.0(11) . . . . ?
Al1 C3_1 C14_1 C16_1 15.2(10) . . . . ?
C2_1 C3_1 C14_1 C15_1 -133.7(8) . . . . ?
C4_1 C3_1 C14_1 C15_1 45.5(12) . . . . ?
Al1 C3_1 C14_1 C15_1 137.7(6) . . . . ?
C5_2 C1_2 C2_2 C3_2 -4.7(8) . . . . ?
Al2 C1_2 C2_2 C3_2 -69.4(5) . . . . ?
C5_2 C1_2 C2_2 C6_2 -174.1(7) . . . . ?
Al2 C1_2 C2_2 C6_2 121.1(7) . . . . ?
C5_2 C1_2 C2_2 Al2 64.7(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 3.8(8) . . . . ?
C6_2 C2_2 C3_2 C4_2 171.1(8) . . . . ?
Al2 C2_2 C3_2 C4_2 -58.7(5) . . . . ?
C1_2 C2_2 C3_2 C10_2 -175.3(8) . . . . ?
C6_2 C2_2 C3_2 C10_2 -8.0(14) . . . . ?
Al2 C2_2 C3_2 C10_2 122.2(8) . . . . ?
C1_2 C2_2 C3_2 Al2 62.5(5) . . . . ?
C6_2 C2_2 C3_2 Al2 -130.2(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.8(8) . . . . ?
C10_2 C3_2 C4_2 C5_2 177.5(7) . . . . ?
Al2 C3_2 C4_2 C5_2 -57.6(5) . . . . ?
C2_2 C3_2 C4_2 Al2 55.8(5) . . . . ?
C10_2 C3_2 C4_2 Al2 -124.9(7) . . . . ?
C2_2 C1_2 C5_2 C4_2 3.6(9) . . . . ?
Al2 C1_2 C5_2 C4_2 68.9(5) . . . . ?
C2_2 C1_2 C5_2 C14_2 178.6(7) . . . . ?
Al2 C1_2 C5_2 C14_2 -116.1(8) . . . . ?
C2_2 C1_2 C5_2 Al2 -65.3(6) . . . . ?
C3_2 C4_2 C5_2 C1_2 -1.0(8) . . . . ?
Al2 C4_2 C5_2 C1_2 -63.3(5) . . . . ?
C3_2 C4_2 C5_2 C14_2 -176.1(7) . . . . ?
Al2 C4_2 C5_2 C14_2 121.6(8) . . . . ?
C3_2 C4_2 C5_2 Al2 62.3(6) . . . . ?
C1_2 C2_2 C6_2 C7_2 -23.9(11) . . . . ?
C3_2 C2_2 C6_2 C7_2 170.3(8) . . . . ?
Al2 C2_2 C6_2 C7_2 59.7(10) . . . . ?
C1_2 C2_2 C6_2 C9_2 93.9(9) . . . . ?
C3_2 C2_2 C6_2 C9_2 -71.9(11) . . . . ?
Al2 C2_2 C6_2 C9_2 177.5(6) . . . . ?
C1_2 C2_2 C6_2 C8_2 -143.2(8) . . . . ?
C3_2 C2_2 C6_2 C8_2 51.0(12) . . . . ?
Al2 C2_2 C6_2 C8_2 -59.6(10) . . . . ?
C4_2 C3_2 C10_2 C13_2 -14.6(10) . . . . ?
C2_2 C3_2 C10_2 C13_2 164.4(8) . . . . ?
Al2 C3_2 C10_2 C13_2 -103.6(8) . . . . ?
C4_2 C3_2 C10_2 C11_2 103.9(9) . . . . ?
C2_2 C3_2 C10_2 C11_2 -77.1(11) . . . . ?
Al2 C3_2 C10_2 C11_2 14.9(11) . . . . ?
C4_2 C3_2 C10_2 C12_2 -132.1(8) . . . . ?
C2_2 C3_2 C10_2 C12_2 46.9(11) . . . . ?
Al2 C3_2 C10_2 C12_2 138.9(6) . . . . ?
C1_2 C5_2 C14_2 C17_2 131.2(8) . . . . ?
C4_2 C5_2 C14_2 C17_2 -54.8(10) . . . . ?
Al2 C5_2 C14_2 C17_2 43.8(9) . . . . ?
C1_2 C5_2 C14_2 C15_2 -109.9(9) . . . . ?
C4_2 C5_2 C14_2 C15_2 64.1(10) . . . . ?
Al2 C5_2 C14_2 C15_2 162.7(5) . . . . ?
C1_2 C5_2 C14_2 C16_2 9.8(11) . . . . ?
C4_2 C5_2 C14_2 C16_2 -176.2(7) . . . . ?
Al2 C5_2 C14_2 C16_2 -77.7(8) . . . . ?

_refine_diff_density_max         1.785
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.236

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1878106'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Al2 Br2'
_chemical_formula_sum            'C34 H58 Al2 Br2'
_chemical_formula_weight         680.58

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'
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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   19.582(6)
_cell_length_b                   8.479(2)
_cell_length_c                   21.301(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.33(2)
_cell_angle_gamma                90
_cell_volume                     3531(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.13


_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    1.280
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    2.366
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.6941
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 0.0670
1.00 2.00 -2.00 0.1010
-1.00 -1.00 2.00 0.0910
1.00 1.00 -2.00 0.1060
1.00 -1.00 -2.00 0.0790
-1.00 1.00 2.00 0.0770
1.00 0.00 -2.00 0.0840
-1.00 0.00 2.00 0.0680
-2.00 1.00 2.00 0.0910
-1.00 0.00 1.00 0.0950
-2.00 1.00 1.00 0.0930
2.00 -1.00 2.00 0.1020
-2.00 1.00 -2.00 0.1060
2.00 0.00 1.00 0.0730
-2.00 0.00 -1.00 0.0960
1.00 1.00 2.00 0.0790
-1.00 -1.00 -2.00 0.0620
0.00 0.00 1.00 0.0470
0.00 0.00 -1.00 0.0660
0.00 1.00 2.00 0.0620

_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            48578
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         26.021
_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             6954
_reflns_number_gt                6394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refined as a 2-component twin.The 
structure was refined using TWIN keyword 
(matrix: Twin -1 0 0 0 1 0 0 0 -1

).
 The BASF parameter was refined to 0°.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+13.2882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6954
_refine_ls_number_parameters     362
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.185
_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
Br1 Br 0.41647(3) 1.07580(9) 0.46563(3) 0.0243(2) Uani 1 1 d . . . . .
Al1 Al 0.44771(10) 0.6766(2) 0.54420(10) 0.0142(4) Uani 1 1 d . . . . .
Br2 Br 0.58962(3) 0.92129(8) 0.51478(3) 0.01932(19) Uani 1 1 d . . . . .
Al2 Al 0.48944(10) 0.8595(2) 0.45629(10) 0.0135(4) Uani 1 1 d . . . . .
C1_1 C 0.4953(3) 0.5176(8) 0.6163(3) 0.0135(13) Uani 1 1 d . . . . .
C2_1 C 0.4321(3) 0.4523(8) 0.5916(3) 0.0136(13) Uani 1 1 d . . . . .
H2_1 H 0.427420 0.348014 0.569901 0.016 Uiso 1 1 calc R U . . .
C3_1 C 0.3759(3) 0.5544(8) 0.6044(3) 0.0123(13) Uani 1 1 d . . . . .
C4_1 C 0.4054(3) 0.6925(8) 0.6370(3) 0.0131(13) Uani 1 1 d . . . . .
C5_1 C 0.4776(3) 0.6630(8) 0.6441(3) 0.0143(13) Uani 1 1 d . . . . .
H5_1 H 0.511310 0.735556 0.666307 0.017 Uiso 1 1 calc R U . . .
C6_1 C 0.5659(4) 0.4429(8) 0.6128(4) 0.0174(15) Uani 1 1 d . . . . .
C7_1 C 0.5782(4) 0.3995(10) 0.5447(4) 0.0266(17) Uani 1 1 d . . . . .
H7A_1 H 0.625519 0.363536 0.541956 0.040 Uiso 1 1 calc R U . . .
H7AB_1 H 0.570303 0.492276 0.517796 0.040 Uiso 1 1 calc R U . . .
H7AC_1 H 0.546783 0.315030 0.530692 0.040 Uiso 1 1 calc R U . . .
C8_1 C 0.6209(4) 0.5567(10) 0.6377(4) 0.0256(17) Uani 1 1 d . . . . .
H8A_1 H 0.666074 0.508876 0.633887 0.038 Uiso 1 1 calc R U . . .
H8AB_1 H 0.614330 0.579826 0.682034 0.038 Uiso 1 1 calc R U . . .
H8AC_1 H 0.617924 0.654671 0.613337 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.5686(4) 0.2916(9) 0.6526(4) 0.0270(18) Uani 1 1 d . . . . .
H9A_1 H 0.612884 0.239727 0.649049 0.041 Uiso 1 1 calc R U . . .
H9AB_1 H 0.531847 0.220149 0.637490 0.041 Uiso 1 1 calc R U . . .
H9AC_1 H 0.562622 0.318397 0.696725 0.041 Uiso 1 1 calc R U . . .
C10_1 C 0.3021(4) 0.5092(8) 0.5847(3) 0.0158(14) Uani 1 1 d . . . . .
C11_1 C 0.3002(4) 0.3390(10) 0.5597(4) 0.0268(17) Uani 1 1 d . . . . .
H11A_1 H 0.252693 0.308332 0.548956 0.040 Uiso 1 1 calc R U . . .
H11B_1 H 0.320031 0.267798 0.592103 0.040 Uiso 1 1 calc R U . . .
H11C_1 H 0.326638 0.332372 0.522122 0.040 Uiso 1 1 calc R U . . .
C12_1 C 0.2570(4) 0.5088(9) 0.6421(4) 0.0211(15) Uani 1 1 d . . . . .
H12A_1 H 0.210612 0.474864 0.628750 0.032 Uiso 1 1 calc R U . . .
H12B_1 H 0.255475 0.615401 0.659768 0.032 Uiso 1 1 calc R U . . .
H12C_1 H 0.276514 0.436035 0.674065 0.032 Uiso 1 1 calc R U . . .
C13_1 C 0.2716(4) 0.6148(9) 0.5310(4) 0.0196(15) Uani 1 1 d . . . . .
H13A_1 H 0.224328 0.582546 0.520120 0.029 Uiso 1 1 calc R U . . .
H13B_1 H 0.298831 0.603696 0.494122 0.029 Uiso 1 1 calc R U . . .
H13C_1 H 0.272261 0.725076 0.544813 0.029 Uiso 1 1 calc R U . . .
C14_1 C 0.3759(3) 0.8423(8) 0.6662(3) 0.0161(14) Uani 1 1 d . . . . .
C15_1 C 0.3634(4) 0.8063(10) 0.7352(4) 0.0244(16) Uani 1 1 d . . . . .
H15A_1 H 0.352570 0.904336 0.756855 0.037 Uiso 1 1 calc R U . . .
H15B_1 H 0.404649 0.759076 0.755589 0.037 Uiso 1 1 calc R U . . .
H15C_1 H 0.325081 0.732536 0.737196 0.037 Uiso 1 1 calc R U . . .
C16_1 C 0.3111(4) 0.9086(9) 0.6325(4) 0.0238(17) Uani 1 1 d . . . . .
H16A_1 H 0.299094 1.008794 0.651890 0.036 Uiso 1 1 calc R U . . .
H16B_1 H 0.273482 0.833386 0.635813 0.036 Uiso 1 1 calc R U . . .
H16C_1 H 0.319234 0.925996 0.588031 0.036 Uiso 1 1 calc R U . . .
C17_1 C 0.4288(4) 0.9774(9) 0.6639(4) 0.0199(15) Uani 1 1 d . . . . .
H17A_1 H 0.409608 1.073889 0.681018 0.030 Uiso 1 1 calc R U . . .
H17B_1 H 0.439908 0.995644 0.620176 0.030 Uiso 1 1 calc R U . . .
H17C_1 H 0.470477 0.948225 0.688895 0.030 Uiso 1 1 calc R U . . .
C1_2 C 0.4904(3) 0.7434(8) 0.3712(3) 0.0131(13) Uani 1 1 d . . . . .
C2_2 C 0.5546(4) 0.6622(8) 0.3802(3) 0.0153(14) Uani 1 1 d . . . . .
H2_2 H 0.559217 0.556087 0.394111 0.018 Uiso 1 1 calc R U . . .
C3_2 C 0.6090(3) 0.7575(8) 0.3660(3) 0.0132(13) Uani 1 1 d . . . . .
C4_2 C 0.5802(4) 0.9105(8) 0.3459(3) 0.0132(13) Uani 1 1 d . . . . .
C5_2 C 0.5092(4) 0.8987(8) 0.3479(3) 0.0146(13) Uani 1 1 d . . . . .
H5_2 H 0.477727 0.979859 0.335790 0.018 Uiso 1 1 calc R U . . .
C6_2 C 0.4250(4) 0.6555(9) 0.3463(3) 0.0165(14) Uani 1 1 d . . . . .
C7_2 C 0.4337(4) 0.6176(10) 0.2765(3) 0.0267(17) Uani 1 1 d . . . . .
H7A_2 H 0.392185 0.566388 0.258552 0.040 Uiso 1 1 calc R U . . .
H7AB_2 H 0.472855 0.546794 0.272962 0.040 Uiso 1 1 calc R U . . .
H7AC_2 H 0.441660 0.715546 0.253629 0.040 Uiso 1 1 calc R U . . .
C8_2 C 0.3605(4) 0.7565(10) 0.3507(4) 0.0278(17) Uani 1 1 d . . . . .
H8A_2 H 0.321440 0.702395 0.329383 0.042 Uiso 1 1 calc R U . . .
H8AB_2 H 0.367289 0.858716 0.330555 0.042 Uiso 1 1 calc R U . . .
H8AC_2 H 0.351409 0.772897 0.395014 0.042 Uiso 1 1 calc R U . . .
C9_2 C 0.4155(4) 0.5004(9) 0.3816(4) 0.0227(16) Uani 1 1 d . . . . .
H9A_2 H 0.374091 0.447304 0.364391 0.034 Uiso 1 1 calc R U . . .
H9AB_2 H 0.411165 0.522402 0.426309 0.034 Uiso 1 1 calc R U . . .
H9AC_2 H 0.455251 0.432281 0.376503 0.034 Uiso 1 1 calc R U . . .
C10_2 C 0.6817(3) 0.6864(8) 0.3689(3) 0.0157(14) Uani 1 1 d . . . . .
C11_2 C 0.6895(4) 0.5675(9) 0.4228(4) 0.0209(16) Uani 1 1 d . . . . .
H11A_2 H 0.736305 0.525807 0.425468 0.031 Uiso 1 1 calc R U . . .
H11B_2 H 0.657102 0.480657 0.415114 0.031 Uiso 1 1 calc R U . . .
H11C_2 H 0.680250 0.619757 0.462468 0.031 Uiso 1 1 calc R U . . .
C12_2 C 0.6905(4) 0.5993(9) 0.3065(4) 0.0239(16) Uani 1 1 d . . . . .
H12A_2 H 0.735049 0.546203 0.308131 0.036 Uiso 1 1 calc R U . . .
H12B_2 H 0.688077 0.675210 0.271733 0.036 Uiso 1 1 calc R U . . .
H12C_2 H 0.654046 0.520861 0.299816 0.036 Uiso 1 1 calc R U . . .
C13_2 C 0.7421(4) 0.7998(10) 0.3799(4) 0.0259(17) Uani 1 1 d . . . . .
H13A_2 H 0.784965 0.739945 0.381659 0.039 Uiso 1 1 calc R U . . .
H13B_2 H 0.737824 0.855794 0.419715 0.039 Uiso 1 1 calc R U . . .
H13C_2 H 0.742089 0.876127 0.345354 0.039 Uiso 1 1 calc R U . . .
C14_2 C 0.6125(4) 1.0654(8) 0.3253(3) 0.0154(14) Uani 1 1 d . . . . .
C15_2 C 0.6514(4) 1.0406(10) 0.2654(4) 0.0244(17) Uani 1 1 d . . . . .
H15A_2 H 0.672494 1.140121 0.253482 0.037 Uiso 1 1 calc R U . . .
H15B_2 H 0.619390 1.005069 0.231182 0.037 Uiso 1 1 calc R U . . .
H15C_2 H 0.686974 0.960641 0.273314 0.037 Uiso 1 1 calc R U . . .
C16_2 C 0.6598(4) 1.1399(9) 0.3779(4) 0.0223(16) Uani 1 1 d . . . . .
H16A_2 H 0.681622 1.234324 0.361625 0.033 Uiso 1 1 calc R U . . .
H16B_2 H 0.695094 1.063568 0.391859 0.033 Uiso 1 1 calc R U . . .
H16C_2 H 0.632785 1.168853 0.413391 0.033 Uiso 1 1 calc R U . . .
C17_2 C 0.5581(4) 1.1909(9) 0.3098(4) 0.0237(16) Uani 1 1 d . . . . .
H17A_2 H 0.580287 1.289069 0.297768 0.035 Uiso 1 1 calc R U . . .
H17B_2 H 0.531741 1.209912 0.346817 0.035 Uiso 1 1 calc R U . . .
H17C_2 H 0.527305 1.154291 0.274904 0.035 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
Br1 Al2 2.340(2) . ?
Al1 C5_1 2.178(7) . ?
Al1 C2_1 2.183(7) . ?
Al1 C4_1 2.192(7) . ?
Al1 C1_1 2.209(7) . ?
Al1 C3_1 2.216(7) . ?
Al1 Al2 2.599(3) . ?
Br2 Al2 2.322(2) . ?
Al2 C1_2 2.063(7) . ?
Al2 C5_2 2.387(7) . ?
C1_1 C5_1 1.420(10) . ?
C1_1 C2_1 1.428(10) . ?
C1_1 C6_1 1.526(9) . ?
C2_1 C3_1 1.440(9) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.463(9) . ?
C3_1 C10_1 1.529(9) . ?
C4_1 C5_1 1.435(9) . ?
C4_1 C14_1 1.542(9) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C8_1 1.520(10) . ?
C6_1 C7_1 1.529(11) . ?
C6_1 C9_1 1.538(10) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7AB_1 0.9800 . ?
C7_1 H7AC_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8AB_1 0.9800 . ?
C8_1 H8AC_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9AB_1 0.9800 . ?
C9_1 H9AC_1 0.9800 . ?
C10_1 C11_1 1.539(10) . ?
C10_1 C13_1 1.545(10) . ?
C10_1 C12_1 1.548(10) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C16_1 1.528(10) . ?
C14_1 C15_1 1.534(10) . ?
C14_1 C17_1 1.548(10) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 C2_2 1.438(9) . ?
C1_2 C5_2 1.462(9) . ?
C1_2 C6_2 1.548(9) . ?
C2_2 C3_2 1.384(10) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.469(9) . ?
C3_2 C10_2 1.543(9) . ?
C4_2 C5_2 1.396(10) . ?
C4_2 C14_2 1.533(9) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.530(11) . ?
C6_2 C8_2 1.534(10) . ?
C6_2 C7_2 1.541(10) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7AB_2 0.9800 . ?
C7_2 H7AC_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8AB_2 0.9800 . ?
C8_2 H8AC_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9AB_2 0.9800 . ?
C9_2 H9AC_2 0.9800 . ?
C10_2 C11_2 1.530(11) . ?
C10_2 C13_2 1.531(9) . ?
C10_2 C12_2 1.539(10) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C17_2 1.528(10) . ?
C14_2 C15_2 1.538(10) . ?
C14_2 C16_2 1.546(10) . ?
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 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5_1 Al1 C2_1 62.5(3) . . ?
C5_1 Al1 C4_1 38.3(2) . . ?
C2_1 Al1 C4_1 64.3(3) . . ?
C5_1 Al1 C1_1 37.7(3) . . ?
C2_1 Al1 C1_1 37.9(3) . . ?
C4_1 Al1 C1_1 64.9(3) . . ?
C5_1 Al1 C3_1 63.5(3) . . ?
C2_1 Al1 C3_1 38.2(2) . . ?
C4_1 Al1 C3_1 38.8(2) . . ?
C1_1 Al1 C3_1 64.4(2) . . ?
C5_1 Al1 Al2 131.1(2) . . ?
C2_1 Al1 Al2 155.7(2) . . ?
C4_1 Al1 Al2 139.9(2) . . ?
C1_1 Al1 Al2 136.7(2) . . ?
C3_1 Al1 Al2 158.9(2) . . ?
C1_2 Al2 Br2 121.9(2) . . ?
C1_2 Al2 Br1 119.0(2) . . ?
Br2 Al2 Br1 106.18(9) . . ?
C1_2 Al2 C5_2 37.5(2) . . ?
Br2 Al2 C5_2 107.96(19) . . ?
Br1 Al2 C5_2 96.17(19) . . ?
C1_2 Al2 Al1 111.5(2) . . ?
Br2 Al2 Al1 92.24(8) . . ?
Br1 Al2 Al1 100.79(9) . . ?
C5_2 Al2 Al1 148.8(2) . . ?
C5_1 C1_1 C2_1 105.3(6) . . ?
C5_1 C1_1 C6_1 128.7(6) . . ?
C2_1 C1_1 C6_1 126.1(6) . . ?
C5_1 C1_1 Al1 70.0(4) . . ?
C2_1 C1_1 Al1 70.1(4) . . ?
C6_1 C1_1 Al1 124.5(5) . . ?
C1_1 C2_1 C3_1 110.7(6) . . ?
C1_1 C2_1 Al1 72.0(4) . . ?
C3_1 C2_1 Al1 72.1(4) . . ?
C1_1 C2_1 H2_1 124.6 . . ?
C3_1 C2_1 H2_1 124.6 . . ?
Al1 C2_1 H2_1 124.6 . . ?
C2_1 C3_1 C4_1 106.5(6) . . ?
C2_1 C3_1 C10_1 121.2(6) . . ?
C4_1 C3_1 C10_1 132.2(6) . . ?
C2_1 C3_1 Al1 69.7(4) . . ?
C4_1 C3_1 Al1 69.7(4) . . ?
C10_1 C3_1 Al1 125.4(5) . . ?
C5_1 C4_1 C3_1 105.7(6) . . ?
C5_1 C4_1 C14_1 119.5(6) . . ?
C3_1 C4_1 C14_1 134.6(6) . . ?
C5_1 C4_1 Al1 70.3(4) . . ?
C3_1 C4_1 Al1 71.5(4) . . ?
C14_1 C4_1 Al1 125.8(5) . . ?
C1_1 C5_1 C4_1 111.7(6) . . ?
C1_1 C5_1 Al1 72.3(4) . . ?
C4_1 C5_1 Al1 71.3(4) . . ?
C1_1 C5_1 H5_1 124.1 . . ?
C4_1 C5_1 H5_1 124.1 . . ?
Al1 C5_1 H5_1 124.1 . . ?
C8_1 C6_1 C1_1 110.2(6) . . ?
C8_1 C6_1 C7_1 109.6(7) . . ?
C1_1 C6_1 C7_1 109.9(6) . . ?
C8_1 C6_1 C9_1 109.6(6) . . ?
C1_1 C6_1 C9_1 108.8(6) . . ?
C7_1 C6_1 C9_1 108.7(6) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 109.5 . . ?
C6_1 C7_1 H7AC_1 109.5 . . ?
H7A_1 C7_1 H7AC_1 109.5 . . ?
H7AB_1 C7_1 H7AC_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8AB_1 109.5 . . ?
H8A_1 C8_1 H8AB_1 109.5 . . ?
C6_1 C8_1 H8AC_1 109.5 . . ?
H8A_1 C8_1 H8AC_1 109.5 . . ?
H8AB_1 C8_1 H8AC_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9AB_1 109.5 . . ?
H9A_1 C9_1 H9AB_1 109.5 . . ?
C6_1 C9_1 H9AC_1 109.5 . . ?
H9A_1 C9_1 H9AC_1 109.5 . . ?
H9AB_1 C9_1 H9AC_1 109.5 . . ?
C3_1 C10_1 C11_1 109.5(6) . . ?
C3_1 C10_1 C13_1 112.1(6) . . ?
C11_1 C10_1 C13_1 106.7(6) . . ?
C3_1 C10_1 C12_1 110.9(6) . . ?
C11_1 C10_1 C12_1 105.5(6) . . ?
C13_1 C10_1 C12_1 111.8(6) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C16_1 C14_1 C15_1 110.5(6) . . ?
C16_1 C14_1 C4_1 115.7(6) . . ?
C15_1 C14_1 C4_1 107.9(6) . . ?
C16_1 C14_1 C17_1 104.6(6) . . ?
C15_1 C14_1 C17_1 108.8(6) . . ?
C4_1 C14_1 C17_1 109.2(5) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C2_2 C1_2 C5_2 103.9(6) . . ?
C2_2 C1_2 C6_2 121.0(6) . . ?
C5_2 C1_2 C6_2 122.5(6) . . ?
C2_2 C1_2 Al2 99.5(4) . . ?
C5_2 C1_2 Al2 83.4(4) . . ?
C6_2 C1_2 Al2 118.8(5) . . ?
C3_2 C2_2 C1_2 111.7(6) . . ?
C3_2 C2_2 H2_2 124.1 . . ?
C1_2 C2_2 H2_2 124.1 . . ?
C2_2 C3_2 C4_2 106.9(6) . . ?
C2_2 C3_2 C10_2 118.9(6) . . ?
C4_2 C3_2 C10_2 134.0(6) . . ?
C5_2 C4_2 C3_2 107.1(6) . . ?
C5_2 C4_2 C14_2 119.9(6) . . ?
C3_2 C4_2 C14_2 133.0(6) . . ?
C4_2 C5_2 C1_2 110.3(6) . . ?
C4_2 C5_2 Al2 104.9(4) . . ?
C1_2 C5_2 Al2 59.2(4) . . ?
C4_2 C5_2 H5_2 124.9 . . ?
C1_2 C5_2 H5_2 124.9 . . ?
Al2 C5_2 H5_2 102.9 . . ?
C9_2 C6_2 C8_2 109.0(6) . . ?
C9_2 C6_2 C7_2 108.5(6) . . ?
C8_2 C6_2 C7_2 108.2(7) . . ?
C9_2 C6_2 C1_2 111.6(6) . . ?
C8_2 C6_2 C1_2 112.2(6) . . ?
C7_2 C6_2 C1_2 107.2(6) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7AB_2 109.5 . . ?
H7A_2 C7_2 H7AB_2 109.5 . . ?
C6_2 C7_2 H7AC_2 109.5 . . ?
H7A_2 C7_2 H7AC_2 109.5 . . ?
H7AB_2 C7_2 H7AC_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8AB_2 109.5 . . ?
H8A_2 C8_2 H8AB_2 109.5 . . ?
C6_2 C8_2 H8AC_2 109.5 . . ?
H8A_2 C8_2 H8AC_2 109.5 . . ?
H8AB_2 C8_2 H8AC_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9AB_2 109.5 . . ?
H9A_2 C9_2 H9AB_2 109.5 . . ?
C6_2 C9_2 H9AC_2 109.5 . . ?
H9A_2 C9_2 H9AC_2 109.5 . . ?
H9AB_2 C9_2 H9AC_2 109.5 . . ?
C11_2 C10_2 C13_2 104.8(6) . . ?
C11_2 C10_2 C12_2 108.7(6) . . ?
C13_2 C10_2 C12_2 108.0(6) . . ?
C11_2 C10_2 C3_2 109.8(6) . . ?
C13_2 C10_2 C3_2 117.6(6) . . ?
C12_2 C10_2 C3_2 107.6(6) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C10_2 C13_2 H13A_2 109.5 . . ?
C10_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C10_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C17_2 C14_2 C4_2 111.4(6) . . ?
C17_2 C14_2 C15_2 106.8(6) . . ?
C4_2 C14_2 C15_2 110.7(6) . . ?
C17_2 C14_2 C16_2 104.7(6) . . ?
C4_2 C14_2 C16_2 112.5(6) . . ?
C15_2 C14_2 C16_2 110.6(6) . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C14_2 C16_2 H16A_2 109.5 . . ?
C14_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C14_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C14_2 C17_2 H17A_2 109.5 . . ?
C14_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C14_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 -0.6(8) . . . . ?
C6_1 C1_1 C2_1 C3_1 179.1(6) . . . . ?
Al1 C1_1 C2_1 C3_1 -62.1(5) . . . . ?
C5_1 C1_1 C2_1 Al1 61.5(5) . . . . ?
C6_1 C1_1 C2_1 Al1 -118.8(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.7(8) . . . . ?
Al1 C2_1 C3_1 C4_1 -60.3(4) . . . . ?
C1_1 C2_1 C3_1 C10_1 -178.1(6) . . . . ?
Al1 C2_1 C3_1 C10_1 119.9(6) . . . . ?
C1_1 C2_1 C3_1 Al1 62.0(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.1(7) . . . . ?
C10_1 C3_1 C4_1 C5_1 177.7(7) . . . . ?
Al1 C3_1 C4_1 C5_1 -62.4(4) . . . . ?
C2_1 C3_1 C4_1 C14_1 -177.3(7) . . . . ?
C10_1 C3_1 C4_1 C14_1 2.5(13) . . . . ?
Al1 C3_1 C4_1 C14_1 122.4(8) . . . . ?
C2_1 C3_1 C4_1 Al1 60.3(4) . . . . ?
C10_1 C3_1 C4_1 Al1 -119.9(7) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.8(8) . . . . ?
C6_1 C1_1 C5_1 C4_1 179.5(6) . . . . ?
Al1 C1_1 C5_1 C4_1 60.8(5) . . . . ?
C2_1 C1_1 C5_1 Al1 -61.6(5) . . . . ?
C6_1 C1_1 C5_1 Al1 118.7(7) . . . . ?
C3_1 C4_1 C5_1 C1_1 1.9(8) . . . . ?
C14_1 C4_1 C5_1 C1_1 178.0(6) . . . . ?
Al1 C4_1 C5_1 C1_1 -61.3(5) . . . . ?
C3_1 C4_1 C5_1 Al1 63.2(4) . . . . ?
C14_1 C4_1 C5_1 Al1 -120.7(6) . . . . ?
C5_1 C1_1 C6_1 C8_1 -6.8(10) . . . . ?
C2_1 C1_1 C6_1 C8_1 173.6(7) . . . . ?
Al1 C1_1 C6_1 C8_1 84.2(7) . . . . ?
C5_1 C1_1 C6_1 C7_1 -127.7(8) . . . . ?
C2_1 C1_1 C6_1 C7_1 52.7(9) . . . . ?
Al1 C1_1 C6_1 C7_1 -36.7(8) . . . . ?
C5_1 C1_1 C6_1 C9_1 113.4(8) . . . . ?
C2_1 C1_1 C6_1 C9_1 -66.2(9) . . . . ?
Al1 C1_1 C6_1 C9_1 -155.6(5) . . . . ?
C2_1 C3_1 C10_1 C11_1 7.5(9) . . . . ?
C4_1 C3_1 C10_1 C11_1 -172.3(7) . . . . ?
Al1 C3_1 C10_1 C11_1 93.6(7) . . . . ?
C2_1 C3_1 C10_1 C13_1 -110.7(7) . . . . ?
C4_1 C3_1 C10_1 C13_1 69.5(9) . . . . ?
Al1 C3_1 C10_1 C13_1 -24.5(8) . . . . ?
C2_1 C3_1 C10_1 C12_1 123.5(7) . . . . ?
C4_1 C3_1 C10_1 C12_1 -56.3(10) . . . . ?
Al1 C3_1 C10_1 C12_1 -150.3(5) . . . . ?
C5_1 C4_1 C14_1 C16_1 150.9(7) . . . . ?
C3_1 C4_1 C14_1 C16_1 -34.4(11) . . . . ?
Al1 C4_1 C14_1 C16_1 65.0(8) . . . . ?
C5_1 C4_1 C14_1 C15_1 -84.7(7) . . . . ?
C3_1 C4_1 C14_1 C15_1 90.0(9) . . . . ?
Al1 C4_1 C14_1 C15_1 -170.7(5) . . . . ?
C5_1 C4_1 C14_1 C17_1 33.3(8) . . . . ?
C3_1 C4_1 C14_1 C17_1 -152.0(7) . . . . ?
Al1 C4_1 C14_1 C17_1 -52.6(8) . . . . ?
C5_2 C1_2 C2_2 C3_2 1.8(8) . . . . ?
C6_2 C1_2 C2_2 C3_2 144.4(6) . . . . ?
Al2 C1_2 C2_2 C3_2 -83.6(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.5(8) . . . . ?
C1_2 C2_2 C3_2 C10_2 -176.2(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.1(7) . . . . ?
C10_2 C3_2 C4_2 C5_2 173.6(7) . . . . ?
C2_2 C3_2 C4_2 C14_2 178.9(7) . . . . ?
C10_2 C3_2 C4_2 C14_2 -6.4(12) . . . . ?
C3_2 C4_2 C5_2 C1_2 2.3(8) . . . . ?
C14_2 C4_2 C5_2 C1_2 -177.7(6) . . . . ?
C3_2 C4_2 C5_2 Al2 64.4(5) . . . . ?
C14_2 C4_2 C5_2 Al2 -115.5(6) . . . . ?
C2_2 C1_2 C5_2 C4_2 -2.5(7) . . . . ?
C6_2 C1_2 C5_2 C4_2 -144.3(6) . . . . ?
Al2 C1_2 C5_2 C4_2 95.6(5) . . . . ?
C2_2 C1_2 C5_2 Al2 -98.1(5) . . . . ?
C6_2 C1_2 C5_2 Al2 120.0(7) . . . . ?
C2_2 C1_2 C6_2 C9_2 47.8(9) . . . . ?
C5_2 C1_2 C6_2 C9_2 -176.6(6) . . . . ?
Al2 C1_2 C6_2 C9_2 -75.4(7) . . . . ?
C2_2 C1_2 C6_2 C8_2 170.5(6) . . . . ?
C5_2 C1_2 C6_2 C8_2 -53.9(9) . . . . ?
Al2 C1_2 C6_2 C8_2 47.2(8) . . . . ?
C2_2 C1_2 C6_2 C7_2 -70.8(8) . . . . ?
C5_2 C1_2 C6_2 C7_2 64.8(9) . . . . ?
Al2 C1_2 C6_2 C7_2 165.9(5) . . . . ?
C2_2 C3_2 C10_2 C11_2 -35.9(8) . . . . ?
C4_2 C3_2 C10_2 C11_2 149.9(7) . . . . ?
C2_2 C3_2 C10_2 C13_2 -155.5(7) . . . . ?
C4_2 C3_2 C10_2 C13_2 30.2(11) . . . . ?
C2_2 C3_2 C10_2 C12_2 82.3(8) . . . . ?
C4_2 C3_2 C10_2 C12_2 -91.9(9) . . . . ?
C5_2 C4_2 C14_2 C17_2 0.6(9) . . . . ?
C3_2 C4_2 C14_2 C17_2 -179.3(7) . . . . ?
C5_2 C4_2 C14_2 C15_2 -118.0(7) . . . . ?
C3_2 C4_2 C14_2 C15_2 62.1(10) . . . . ?
C5_2 C4_2 C14_2 C16_2 117.8(7) . . . . ?
C3_2 C4_2 C14_2 C16_2 -62.2(9) . . . . ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1878107'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 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         'C27 H44 Al2 Br2'
_chemical_formula_sum            'C27 H44 Al2 Br2'
_chemical_formula_weight         582.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.824(3)
_cell_length_b                   29.234(6)
_cell_length_c                   12.125(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.80(2)
_cell_angle_gamma                90
_cell_volume                     2961.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6966
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.32


_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    1.306
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    2.809
_shelx_estimated_absorpt_T_min   0.314
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0630
0.00 -1.00 -2.00 0.0620
0.00 1.00 2.00 0.0350
0.00 1.00 -2.00 0.0620
0.00 -1.00 2.00 0.0300
-1.00 -2.00 -1.00 0.1760
1.00 2.00 1.00 0.1380
-1.00 1.00 -1.00 0.1650
1.00 -1.00 1.00 0.1670
-1.00 0.00 0.00 0.2130
1.00 0.00 0.00 0.2350
-1.00 -1.00 1.00 0.1880
1.00 1.00 -1.00 0.2560
0.00 1.00 0.00 0.0170
0.00 -1.00 0.00 0.0590
0.00 -2.00 1.00 0.0190

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            37708
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         26.022
_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             5818
_reflns_number_gt                4219
_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)+(0.0179P)²+3.3727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5818
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Br1 Br 0.66233(4) 0.40626(2) 0.28859(3) 0.02570(9) Uani 1 1 d . . . . .
Al1 Al 0.40615(10) 0.38205(3) 0.17903(8) 0.0134(2) Uani 1 1 d . . . . .
Br2 Br 0.44102(4) 0.31113(2) 0.10370(3) 0.02922(10) Uani 1 1 d . . . . .
Al2 Al 0.26971(10) 0.36571(3) 0.32936(8) 0.0132(2) Uani 1 1 d . . . . .
C1_1 C 0.2911(3) 0.42944(9) 0.0626(2) 0.0127(6) Uani 1 1 d . . . . .
C2_1 C 0.1353(3) 0.40667(10) 0.0101(2) 0.0147(6) Uani 1 1 d . . . . .
C3_1 C 0.0281(4) 0.42449(10) 0.0589(3) 0.0189(7) Uani 1 1 d . . . . .
C4_1 C 0.1040(4) 0.46093(10) 0.1372(3) 0.0177(7) Uani 1 1 d . . . . .
C5_1 C 0.2583(4) 0.46517(9) 0.1391(2) 0.0145(6) Uani 1 1 d . . . . .
C6_1 C 0.3952(4) 0.44132(10) -0.0128(3) 0.0175(7) Uani 1 1 d . . . . .
H6A_1 H 0.3421 0.4650 -0.0692 0.026 Uiso 1 1 calc R U . . .
H6B_1 H 0.4110 0.4139 -0.0543 0.026 Uiso 1 1 calc R U . . .
H6C_1 H 0.4993 0.4527 0.0370 0.026 Uiso 1 1 calc R U . . .
C7_1 C 0.0988(4) 0.37224(11) -0.0866(3) 0.0232(7) Uani 1 1 d . . . . .
H7A_1 H 0.0307 0.3481 -0.0721 0.035 Uiso 1 1 calc R U . . .
H7B_1 H 0.1990 0.3588 -0.0901 0.035 Uiso 1 1 calc R U . . .
H7C_1 H 0.0431 0.3873 -0.1608 0.035 Uiso 1 1 calc R U . . .
C8_1 C -0.1454(4) 0.41175(12) 0.0295(3) 0.0308(8) Uani 1 1 d . . . . .
H8A_1 H -0.1687 0.4044 0.1013 0.046 Uiso 1 1 calc R U . . .
H8B_1 H -0.1683 0.3850 -0.0221 0.046 Uiso 1 1 calc R U . . .
H8C_1 H -0.2124 0.4375 -0.0097 0.046 Uiso 1 1 calc R U . . .
C9_1 C 0.0147(4) 0.49132(11) 0.1953(3) 0.0315(9) Uani 1 1 d . . . . .
H9A_1 H 0.0909 0.5109 0.2524 0.047 Uiso 1 1 calc R U . . .
H9B_1 H -0.0437 0.4724 0.2348 0.047 Uiso 1 1 calc R U . . .
H9C_1 H -0.0611 0.5104 0.1365 0.047 Uiso 1 1 calc R U . . .
C10_1 C 0.3769(4) 0.50038(10) 0.2025(3) 0.0237(8) Uani 1 1 d . . . . .
H10A_1 H 0.3228 0.5237 0.2343 0.036 Uiso 1 1 calc R U . . .
H10B_1 H 0.4246 0.5148 0.1485 0.036 Uiso 1 1 calc R U . . .
H10C_1 H 0.4611 0.4858 0.2661 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.3009(4) 0.30568(10) 0.4435(3) 0.0160(7) Uani 1 1 d . . . . .
H1_2 H 0.3651 0.2780 0.4387 0.019 Uiso 1 1 calc R U . . .
C2_2 C 0.1373(3) 0.31140(9) 0.3811(3) 0.0144(6) Uani 1 1 d . . . . .
C3_2 C 0.0937(3) 0.35498(9) 0.4132(2) 0.0127(6) Uani 1 1 d . . . . .
H3_2 H -0.0170 0.3679 0.3861 0.015 Uiso 1 1 calc R U . . .
C4_2 C 0.2296(3) 0.37630(9) 0.4968(2) 0.0129(6) Uani 1 1 d . . . . .
C5_2 C 0.3629(3) 0.34486(9) 0.5151(3) 0.0136(6) Uani 1 1 d . . . . .
C6_2 C 0.0263(4) 0.27748(10) 0.2986(3) 0.0190(7) Uani 1 1 d . . . . .
C7_2 C 0.1238(4) 0.23982(10) 0.2642(3) 0.0253(8) Uani 1 1 d . . . . .
H7A_2 H 0.0508 0.2181 0.2114 0.038 Uiso 1 1 calc R U . . .
H7B_2 H 0.1889 0.2237 0.3343 0.038 Uiso 1 1 calc R U . . .
H7C_2 H 0.1939 0.2536 0.2250 0.038 Uiso 1 1 calc R U . . .
C8_2 C -0.0786(4) 0.30133(11) 0.1887(3) 0.0273(8) Uani 1 1 d . . . . .
H8A_2 H -0.1511 0.2790 0.1379 0.041 Uiso 1 1 calc R U . . .
H8B_2 H -0.0108 0.3150 0.1474 0.041 Uiso 1 1 calc R U . . .
H8C_2 H -0.1415 0.3254 0.2100 0.041 Uiso 1 1 calc R U . . .
C9_2 C -0.0784(4) 0.25624(12) 0.3650(3) 0.0382(10) Uani 1 1 d . . . . .
H9A_2 H -0.1485 0.2329 0.3162 0.057 Uiso 1 1 calc R U . . .
H9B_2 H -0.1437 0.2802 0.3840 0.057 Uiso 1 1 calc R U . . .
H9C_2 H -0.0097 0.2421 0.4370 0.057 Uiso 1 1 calc R U . . .
C10_2 C 0.2131(3) 0.42307(9) 0.5504(3) 0.0149(7) Uani 1 1 d . . . . .
C11_2 C 0.0339(4) 0.43552(11) 0.5183(3) 0.0228(7) Uani 1 1 d . . . . .
H11A_2 H 0.0225 0.4638 0.5583 0.034 Uiso 1 1 calc R U . . .
H11B_2 H -0.0232 0.4107 0.5424 0.034 Uiso 1 1 calc R U . . .
H11C_2 H -0.0114 0.4399 0.4339 0.034 Uiso 1 1 calc R U . . .
C12_2 C 0.2767(4) 0.42165(11) 0.6831(3) 0.0234(7) Uani 1 1 d . . . . .
H12A_2 H 0.2530 0.4507 0.7144 0.035 Uiso 1 1 calc R U . . .
H12B_2 H 0.3927 0.4168 0.7090 0.035 Uiso 1 1 calc R U . . .
H12C_2 H 0.2251 0.3966 0.7112 0.035 Uiso 1 1 calc R U . . .
C13_2 C 0.2926(4) 0.46183(10) 0.5020(3) 0.0193(7) Uani 1 1 d . . . . .
H13A_2 H 0.2778 0.4910 0.5371 0.029 Uiso 1 1 calc R U . . .
H13B_2 H 0.2431 0.4636 0.4173 0.029 Uiso 1 1 calc R U . . .
H13C_2 H 0.4072 0.4555 0.5211 0.029 Uiso 1 1 calc R U . . .
C14_2 C 0.5370(4) 0.34480(10) 0.5960(3) 0.0188(7) Uani 1 1 d . . . . .
C15_2 C 0.5389(4) 0.32663(11) 0.7160(3) 0.0283(8) Uani 1 1 d . . . . .
H15A_2 H 0.6491 0.3266 0.7697 0.042 Uiso 1 1 calc R U . . .
H15B_2 H 0.4963 0.2954 0.7075 0.042 Uiso 1 1 calc R U . . .
H15C_2 H 0.4727 0.3464 0.7471 0.042 Uiso 1 1 calc R U . . .
C16_2 C 0.6217(4) 0.39149(10) 0.6098(3) 0.0223(7) Uani 1 1 d . . . . .
H16A_2 H 0.7334 0.3881 0.6593 0.033 Uiso 1 1 calc R U . . .
H16B_2 H 0.5673 0.4132 0.6460 0.033 Uiso 1 1 calc R U . . .
H16C_2 H 0.6181 0.4029 0.5331 0.033 Uiso 1 1 calc R U . . .
C17_2 C 0.6389(4) 0.31221(11) 0.5489(3) 0.0251(8) Uani 1 1 d . . . . .
H17A_2 H 0.7507 0.3136 0.5994 0.038 Uiso 1 1 calc R U . . .
H17B_2 H 0.6318 0.3214 0.4697 0.038 Uiso 1 1 calc R U . . .
H17C_2 H 0.5990 0.2809 0.5478 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Al1 2.3325(12) . ?
Al1 C1_1 2.005(3) . ?
Al1 Br2 2.3256(10) . ?
Al1 Al2 2.5329(13) . ?
Al2 C3_2 2.136(3) . ?
Al2 C2_2 2.180(3) . ?
Al2 C4_2 2.192(3) . ?
Al2 C1_2 2.196(3) . ?
Al2 C5_2 2.220(3) . ?
C1_1 C2_1 1.475(4) . ?
C1_1 C5_1 1.486(4) . ?
C1_1 C6_1 1.530(4) . ?
C2_1 C3_1 1.370(4) . ?
C2_1 C7_1 1.499(4) . ?
C3_1 C4_1 1.441(4) . ?
C3_1 C8_1 1.503(4) . ?
C4_1 C5_1 1.360(4) . ?
C4_1 C9_1 1.505(4) . ?
C5_1 C10_1 1.492(4) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C1_2 C2_2 1.407(4) . ?
C1_2 C5_2 1.435(4) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.421(4) . ?
C2_2 C6_2 1.520(4) . ?
C3_2 C4_2 1.438(4) . ?
C3_2 H3_2 1.0000 . ?
C4_2 C5_2 1.452(4) . ?
C4_2 C10_2 1.541(4) . ?
C5_2 C14_2 1.533(4) . ?
C6_2 C8_2 1.524(4) . ?
C6_2 C7_2 1.535(4) . ?
C6_2 C9_2 1.539(4) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C12_2 1.524(4) . ?
C10_2 C13_2 1.544(4) . ?
C10_2 C11_2 1.546(4) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C16_2 1.539(4) . ?
C14_2 C17_2 1.540(4) . ?
C14_2 C15_2 1.544(4) . ?
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 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Al1 Br2 116.14(9) . . ?
C1_1 Al1 Br1 111.67(9) . . ?
Br2 Al1 Br1 105.52(4) . . ?
C1_1 Al1 Al2 112.76(9) . . ?
Br2 Al1 Al2 105.56(4) . . ?
Br1 Al1 Al2 104.22(5) . . ?
C3_2 Al2 C2_2 38.43(10) . . ?
C3_2 Al2 C4_2 38.80(11) . . ?
C2_2 Al2 C4_2 64.85(11) . . ?
C3_2 Al2 C1_2 62.95(11) . . ?
C2_2 Al2 C1_2 37.51(11) . . ?
C4_2 Al2 C1_2 63.53(11) . . ?
C3_2 Al2 C5_2 64.21(11) . . ?
C2_2 Al2 C5_2 64.26(11) . . ?
C4_2 Al2 C5_2 38.44(10) . . ?
C1_2 Al2 C5_2 37.92(11) . . ?
C3_2 Al2 Al1 163.25(9) . . ?
C2_2 Al2 Al1 140.14(9) . . ?
C4_2 Al2 Al1 153.63(9) . . ?
C1_2 Al2 Al1 127.74(9) . . ?
C5_2 Al2 Al1 132.49(9) . . ?
C2_1 C1_1 C5_1 104.2(2) . . ?
C2_1 C1_1 C6_1 120.0(2) . . ?
C5_1 C1_1 C6_1 119.2(2) . . ?
C2_1 C1_1 Al1 100.50(18) . . ?
C5_1 C1_1 Al1 101.68(19) . . ?
C6_1 C1_1 Al1 108.19(19) . . ?
C3_1 C2_1 C1_1 108.6(3) . . ?
C3_1 C2_1 C7_1 126.1(3) . . ?
C1_1 C2_1 C7_1 125.2(2) . . ?
C2_1 C3_1 C4_1 109.0(3) . . ?
C2_1 C3_1 C8_1 126.6(3) . . ?
C4_1 C3_1 C8_1 124.2(3) . . ?
C5_1 C4_1 C3_1 109.2(3) . . ?
C5_1 C4_1 C9_1 127.7(3) . . ?
C3_1 C4_1 C9_1 122.9(3) . . ?
C4_1 C5_1 C1_1 108.7(3) . . ?
C4_1 C5_1 C10_1 127.1(3) . . ?
C1_1 C5_1 C10_1 124.1(3) . . ?
C1_1 C6_1 H6A_1 109.5 . . ?
C1_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C1_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
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 . . ?
C5_1 C10_1 H10A_1 109.5 . . ?
C5_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C5_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2_2 C1_2 C5_2 110.9(3) . . ?
C2_2 C1_2 Al2 70.61(16) . . ?
C5_2 C1_2 Al2 71.92(16) . . ?
C2_2 C1_2 H1_2 124.6 . . ?
C5_2 C1_2 H1_2 124.6 . . ?
Al2 C1_2 H1_2 124.6 . . ?
C1_2 C2_2 C3_2 106.3(3) . . ?
C1_2 C2_2 C6_2 127.5(3) . . ?
C3_2 C2_2 C6_2 126.3(3) . . ?
C1_2 C2_2 Al2 71.88(16) . . ?
C3_2 C2_2 Al2 69.10(15) . . ?
C6_2 C2_2 Al2 125.2(2) . . ?
C2_2 C3_2 C4_2 110.1(2) . . ?
C2_2 C3_2 Al2 72.46(15) . . ?
C4_2 C3_2 Al2 72.71(15) . . ?
C2_2 C3_2 H3_2 124.9 . . ?
C4_2 C3_2 H3_2 124.9 . . ?
Al2 C3_2 H3_2 124.9 . . ?
C3_2 C4_2 C5_2 106.5(2) . . ?
C3_2 C4_2 C10_2 120.7(2) . . ?
C5_2 C4_2 C10_2 132.7(3) . . ?
C3_2 C4_2 Al2 68.50(15) . . ?
C5_2 C4_2 Al2 71.82(16) . . ?
C10_2 C4_2 Al2 125.56(18) . . ?
C1_2 C5_2 C4_2 106.3(3) . . ?
C1_2 C5_2 C14_2 119.6(2) . . ?
C4_2 C5_2 C14_2 133.9(3) . . ?
C1_2 C5_2 Al2 70.16(17) . . ?
C4_2 C5_2 Al2 69.74(16) . . ?
C14_2 C5_2 Al2 128.07(19) . . ?
C2_2 C6_2 C8_2 111.0(2) . . ?
C2_2 C6_2 C7_2 110.4(2) . . ?
C8_2 C6_2 C7_2 109.1(3) . . ?
C2_2 C6_2 C9_2 106.7(3) . . ?
C8_2 C6_2 C9_2 110.1(3) . . ?
C7_2 C6_2 C9_2 109.6(3) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C12_2 C10_2 C4_2 111.6(2) . . ?
C12_2 C10_2 C13_2 111.3(2) . . ?
C4_2 C10_2 C13_2 112.0(2) . . ?
C12_2 C10_2 C11_2 105.7(2) . . ?
C4_2 C10_2 C11_2 109.3(2) . . ?
C13_2 C10_2 C11_2 106.5(2) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C10_2 C13_2 H13A_2 109.5 . . ?
C10_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C10_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C5_2 C14_2 C16_2 114.8(2) . . ?
C5_2 C14_2 C17_2 110.4(3) . . ?
C16_2 C14_2 C17_2 105.6(2) . . ?
C5_2 C14_2 C15_2 107.9(2) . . ?
C16_2 C14_2 C15_2 110.2(3) . . ?
C17_2 C14_2 C15_2 107.8(2) . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C14_2 C16_2 H16A_2 109.5 . . ?
C14_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C14_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C14_2 C17_2 H17A_2 109.5 . . ?
C14_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C14_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 -4.9(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 -141.6(3) . . . . ?
Al1 C1_1 C2_1 C3_1 100.1(2) . . . . ?
C5_1 C1_1 C2_1 C7_1 171.1(3) . . . . ?
C6_1 C1_1 C2_1 C7_1 34.4(4) . . . . ?
Al1 C1_1 C2_1 C7_1 -83.9(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 3.9(3) . . . . ?
C7_1 C2_1 C3_1 C4_1 -172.0(3) . . . . ?
C1_1 C2_1 C3_1 C8_1 178.9(3) . . . . ?
C7_1 C2_1 C3_1 C8_1 3.0(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.2(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 -176.4(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 173.1(3) . . . . ?
C8_1 C3_1 C4_1 C9_1 -2.1(5) . . . . ?
C3_1 C4_1 C5_1 C1_1 -2.0(3) . . . . ?
C9_1 C4_1 C5_1 C1_1 -175.9(3) . . . . ?
C3_1 C4_1 C5_1 C10_1 175.9(3) . . . . ?
C9_1 C4_1 C5_1 C10_1 1.9(5) . . . . ?
C2_1 C1_1 C5_1 C4_1 4.1(3) . . . . ?
C6_1 C1_1 C5_1 C4_1 141.3(3) . . . . ?
Al1 C1_1 C5_1 C4_1 -100.0(2) . . . . ?
C2_1 C1_1 C5_1 C10_1 -173.8(3) . . . . ?
C6_1 C1_1 C5_1 C10_1 -36.7(4) . . . . ?
Al1 C1_1 C5_1 C10_1 82.1(3) . . . . ?
C5_2 C1_2 C2_2 C3_2 0.0(3) . . . . ?
Al2 C1_2 C2_2 C3_2 -60.90(19) . . . . ?
C5_2 C1_2 C2_2 C6_2 -178.2(3) . . . . ?
Al2 C1_2 C2_2 C6_2 120.9(3) . . . . ?
C5_2 C1_2 C2_2 Al2 60.9(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(3) . . . . ?
C6_2 C2_2 C3_2 C4_2 177.5(3) . . . . ?
Al2 C2_2 C3_2 C4_2 -63.40(19) . . . . ?
C1_2 C2_2 C3_2 Al2 62.73(19) . . . . ?
C6_2 C2_2 C3_2 Al2 -119.1(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.0(3) . . . . ?
Al2 C3_2 C4_2 C5_2 -62.20(18) . . . . ?
C2_2 C3_2 C4_2 C10_2 -177.2(2) . . . . ?
Al2 C3_2 C4_2 C10_2 119.5(2) . . . . ?
C2_2 C3_2 C4_2 Al2 63.25(19) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.6(3) . . . . ?
Al2 C1_2 C5_2 C4_2 60.75(18) . . . . ?
C2_2 C1_2 C5_2 C14_2 176.6(2) . . . . ?
Al2 C1_2 C5_2 C14_2 -123.3(2) . . . . ?
C2_2 C1_2 C5_2 Al2 -60.1(2) . . . . ?
C3_2 C4_2 C5_2 C1_2 -1.0(3) . . . . ?
C10_2 C4_2 C5_2 C1_2 177.0(3) . . . . ?
Al2 C4_2 C5_2 C1_2 -61.02(19) . . . . ?
C3_2 C4_2 C5_2 C14_2 -176.1(3) . . . . ?
C10_2 C4_2 C5_2 C14_2 1.8(5) . . . . ?
Al2 C4_2 C5_2 C14_2 123.9(3) . . . . ?
C3_2 C4_2 C5_2 Al2 60.03(18) . . . . ?
C10_2 C4_2 C5_2 Al2 -122.0(3) . . . . ?
C1_2 C2_2 C6_2 C8_2 -136.3(3) . . . . ?
C3_2 C2_2 C6_2 C8_2 45.9(4) . . . . ?
Al2 C2_2 C6_2 C8_2 -42.7(3) . . . . ?
C1_2 C2_2 C6_2 C7_2 -15.2(4) . . . . ?
C3_2 C2_2 C6_2 C7_2 166.9(3) . . . . ?
Al2 C2_2 C6_2 C7_2 78.3(3) . . . . ?
C1_2 C2_2 C6_2 C9_2 103.8(3) . . . . ?
C3_2 C2_2 C6_2 C9_2 -74.0(4) . . . . ?
Al2 C2_2 C6_2 C9_2 -162.7(2) . . . . ?
C3_2 C4_2 C10_2 C12_2 127.2(3) . . . . ?
C5_2 C4_2 C10_2 C12_2 -50.6(4) . . . . ?
Al2 C4_2 C10_2 C12_2 -148.5(2) . . . . ?
C3_2 C4_2 C10_2 C13_2 -107.3(3) . . . . ?
C5_2 C4_2 C10_2 C13_2 75.0(4) . . . . ?
Al2 C4_2 C10_2 C13_2 -23.0(3) . . . . ?
C3_2 C4_2 C10_2 C11_2 10.6(4) . . . . ?
C5_2 C4_2 C10_2 C11_2 -167.2(3) . . . . ?
Al2 C4_2 C10_2 C11_2 94.9(3) . . . . ?
C1_2 C5_2 C14_2 C16_2 144.6(3) . . . . ?
C4_2 C5_2 C14_2 C16_2 -40.7(4) . . . . ?
Al2 C5_2 C14_2 C16_2 57.5(3) . . . . ?
C1_2 C5_2 C14_2 C17_2 25.5(4) . . . . ?
C4_2 C5_2 C14_2 C17_2 -159.9(3) . . . . ?
Al2 C5_2 C14_2 C17_2 -61.6(3) . . . . ?
C1_2 C5_2 C14_2 C15_2 -92.1(3) . . . . ?
C4_2 C5_2 C14_2 C15_2 82.5(4) . . . . ?
Al2 C5_2 C14_2 C15_2 -179.2(2) . . . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1878110'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H68 Al2 N2'
_chemical_formula_sum            'C46 H68 Al2 N2'
_chemical_formula_weight         702.98

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

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

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

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

_cell_length_a                   17.2467(17)
_cell_length_b                   13.0572(9)
_cell_length_c                   18.6141(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4191.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1794
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.57


_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       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0650
1.00 0.00 -1.00 0.0320
1.00 -1.00 -1.00 0.0550
0.00 1.00 -1.00 0.0140
0.00 -1.00 1.00 0.0560
-1.00 2.00 2.00 0.0490
0.00 0.00 1.00 0.0690
0.00 -1.00 -2.00 0.0200
1.00 0.00 2.00 0.0760
-1.00 0.00 -2.00 0.0410
1.00 2.00 2.00 0.0590
2.00 1.00 1.00 0.0670
-2.00 -1.00 -1.00 0.0600

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28094
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.188
_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             4122
_reflns_number_gt                2607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+2.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4122
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.55908(4) 0.44277(5) 0.51880(4) 0.01171(18) Uani 1 1 d . . . . .
C1 C 0.43470(13) 0.34146(16) 0.43436(13) 0.0122(5) Uani 1 1 d . . . . .
N1 N 0.46931(11) 0.42329(13) 0.47038(10) 0.0122(4) Uani 1 1 d . . . . .
C4 C 0.36217(15) 0.18150(18) 0.35824(14) 0.0227(6) Uani 1 1 d . . . . .
H4 H 0.337555 0.127962 0.332279 0.027 Uiso 1 1 calc R U . . .
C3 C 0.43745(15) 0.20902(17) 0.34266(13) 0.0200(6) Uani 1 1 d . . . . .
H3 H 0.465084 0.173263 0.306328 0.024 Uiso 1 1 calc R U . . .
C2 C 0.47329(14) 0.28825(16) 0.37939(12) 0.0146(5) Uani 1 1 d . . . . .
H2 H 0.524867 0.306916 0.367173 0.018 Uiso 1 1 calc R U . . .
C5 C 0.32289(15) 0.23274(17) 0.41212(14) 0.0198(6) Uani 1 1 d . . . . .
H5 H 0.270799 0.214864 0.422974 0.024 Uiso 1 1 calc R U . . .
C6 C 0.35916(14) 0.30978(16) 0.45015(13) 0.0159(6) Uani 1 1 d . . . . .
H6 H 0.331969 0.342283 0.488233 0.019 Uiso 1 1 calc R U . . .
C1_1 C 0.60134(13) 0.29461(16) 0.57228(13) 0.0124(5) Uani 1 1 d . . . . .
C2_1 C 0.63151(13) 0.30224(16) 0.50116(13) 0.0132(5) Uani 1 1 d . . . . .
H2_1 H 0.621995 0.250785 0.462358 0.016 Uiso 1 1 calc R U . . .
C3_1 C 0.67805(13) 0.39029(16) 0.49305(12) 0.0124(5) Uani 1 1 d . . . . .
C4_1 C 0.67799(12) 0.43877(16) 0.56124(12) 0.0121(5) Uani 1 1 d . . . . .
H4_1 H 0.709269 0.500813 0.573577 0.015 Uiso 1 1 calc R U . . .
C5_1 C 0.63075(13) 0.38396(16) 0.61088(12) 0.0122(5) Uani 1 1 d . . . . .
C6_1 C 0.62013(14) 0.42167(17) 0.68878(12) 0.0141(5) Uani 1 1 d . . . . .
C7_1 C 0.67415(15) 0.51310(17) 0.70371(13) 0.0188(6) Uani 1 1 d . . . . .
H7A_1 H 0.728051 0.492610 0.695270 0.028 Uiso 1 1 calc R U . . .
H7B_1 H 0.668087 0.535010 0.753752 0.028 Uiso 1 1 calc R U . . .
H7C_1 H 0.660704 0.569887 0.671616 0.028 Uiso 1 1 calc R U . . .
C8_1 C 0.64215(15) 0.33915(18) 0.74411(13) 0.0223(6) Uani 1 1 d . . . . .
H8A_1 H 0.604782 0.282710 0.741666 0.033 Uiso 1 1 calc R U . . .
H8B_1 H 0.641466 0.368954 0.792423 0.033 Uiso 1 1 calc R U . . .
H8C_1 H 0.694220 0.313205 0.733490 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.53718(14) 0.46039(17) 0.70248(13) 0.0189(6) Uani 1 1 d . . . . .
H9A_1 H 0.526564 0.519261 0.671340 0.028 Uiso 1 1 calc R U . . .
H9B_1 H 0.532026 0.481036 0.752869 0.028 Uiso 1 1 calc R U . . .
H9C_1 H 0.500103 0.405521 0.691953 0.028 Uiso 1 1 calc R U . . .
C10_1 C 0.72276(13) 0.42238(17) 0.42552(13) 0.0153(5) Uani 1 1 d . . . . .
C11_1 C 0.67157(15) 0.48634(19) 0.37544(14) 0.0242(6) Uani 1 1 d . . . . .
H11A_1 H 0.701106 0.505008 0.332414 0.036 Uiso 1 1 calc R U . . .
H11B_1 H 0.654892 0.548650 0.400391 0.036 Uiso 1 1 calc R U . . .
H11C_1 H 0.625942 0.446275 0.361468 0.036 Uiso 1 1 calc R U . . .
C12_1 C 0.75005(16) 0.32646(18) 0.38567(14) 0.0244(6) Uani 1 1 d . . . . .
H12A_1 H 0.704910 0.286846 0.369856 0.037 Uiso 1 1 calc R U . . .
H12B_1 H 0.781860 0.284501 0.417871 0.037 Uiso 1 1 calc R U . . .
H12C_1 H 0.780871 0.346595 0.343753 0.037 Uiso 1 1 calc R U . . .
C13_1 C 0.79399(14) 0.48538(19) 0.44688(14) 0.0232(6) Uani 1 1 d . . . . .
H13A_1 H 0.823920 0.502582 0.403788 0.035 Uiso 1 1 calc R U . . .
H13B_1 H 0.826388 0.445354 0.479780 0.035 Uiso 1 1 calc R U . . .
H13C_1 H 0.777246 0.548517 0.470745 0.035 Uiso 1 1 calc R U . . .
C14_1 C 0.55790(14) 0.19720(16) 0.59616(13) 0.0151(5) Uani 1 1 d . . . . .
C15_1 C 0.61645(15) 0.12589(17) 0.63427(14) 0.0218(6) Uani 1 1 d . . . . .
H15A_1 H 0.659007 0.109519 0.601328 0.033 Uiso 1 1 calc R U . . .
H15B_1 H 0.590261 0.062562 0.648757 0.033 Uiso 1 1 calc R U . . .
H15C_1 H 0.637205 0.160377 0.676898 0.033 Uiso 1 1 calc R U . . .
C16_1 C 0.52688(15) 0.13682(17) 0.53141(13) 0.0202(6) Uani 1 1 d . . . . .
H16A_1 H 0.489901 0.179302 0.504759 0.030 Uiso 1 1 calc R U . . .
H16B_1 H 0.500838 0.074609 0.548298 0.030 Uiso 1 1 calc R U . . .
H16C_1 H 0.570100 0.118049 0.499875 0.030 Uiso 1 1 calc R U . . .
C17_1 C 0.48761(15) 0.21742(18) 0.64460(14) 0.0229(6) Uani 1 1 d . . . . .
H17A_1 H 0.452608 0.265925 0.620887 0.034 Uiso 1 1 calc R U . . .
H17B_1 H 0.505173 0.246312 0.690387 0.034 Uiso 1 1 calc R U . . .
H17C_1 H 0.460147 0.152949 0.653482 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8094(19) . ?
Al1 N1 1.8272(18) 5_666 ?
Al1 C4_1 2.198(2) . ?
Al1 C3_1 2.216(2) . ?
Al1 C2_1 2.244(2) . ?
Al1 C5_1 2.249(2) . ?
Al1 C1_1 2.295(2) . ?
Al1 Al1 2.6221(14) 5_666 ?
C1 N1 1.396(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.405(3) . ?
C4 C3 1.378(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C3 C2 1.386(3) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1_1 C2_1 1.426(3) . ?
C1_1 C5_1 1.461(3) . ?
C1_1 C14_1 1.542(3) . ?
C2_1 C3_1 1.410(3) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.418(3) . ?
C3_1 C10_1 1.533(3) . ?
C4_1 C5_1 1.425(3) . ?
C4_1 H4_1 1.0000 . ?
C5_1 C6_1 1.542(3) . ?
C6_1 C8_1 1.538(3) . ?
C6_1 C9_1 1.539(3) . ?
C6_1 C7_1 1.540(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C12_1 1.530(3) . ?
C10_1 C13_1 1.531(3) . ?
C10_1 C11_1 1.532(3) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C17_1 1.534(3) . ?
C14_1 C16_1 1.536(3) . ?
C14_1 C15_1 1.546(3) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N1 87.72(9) . 5_666 ?
N1 Al1 C4_1 166.87(9) . . ?
N1 Al1 C4_1 103.48(9) 5_666 . ?
N1 Al1 C3_1 129.87(9) . . ?
N1 Al1 C3_1 124.61(9) 5_666 . ?
C4_1 Al1 C3_1 37.48(8) . . ?
N1 Al1 C2_1 106.76(9) . . ?
N1 Al1 C2_1 161.44(9) 5_666 . ?
C4_1 Al1 C2_1 60.91(8) . . ?
C3_1 Al1 C2_1 36.86(8) . . ?
N1 Al1 C5_1 143.33(9) . . ?
N1 Al1 C5_1 112.96(9) 5_666 . ?
C4_1 Al1 C5_1 37.35(8) . . ?
C3_1 Al1 C5_1 63.27(8) . . ?
C2_1 Al1 C5_1 61.72(8) . . ?
N1 Al1 C1_1 111.68(8) . . ?
N1 Al1 C1_1 147.59(9) 5_666 . ?
C4_1 Al1 C1_1 61.82(8) . . ?
C3_1 Al1 C1_1 62.54(8) . . ?
C2_1 Al1 C1_1 36.60(8) . . ?
C5_1 Al1 C1_1 37.50(8) . . ?
N1 Al1 Al1 44.13(6) . 5_666 ?
N1 Al1 Al1 43.59(6) 5_666 5_666 ?
C4_1 Al1 Al1 146.56(7) . 5_666 ?
C3_1 Al1 Al1 146.95(7) . 5_666 ?
C2_1 Al1 Al1 149.27(8) . 5_666 ?
C5_1 Al1 Al1 145.63(7) . 5_666 ?
C1_1 Al1 Al1 147.48(7) . 5_666 ?
N1 C1 C6 121.6(2) . . ?
N1 C1 C2 121.7(2) . . ?
C6 C1 C2 116.6(2) . . ?
C1 N1 Al1 135.48(15) . . ?
C1 N1 Al1 132.16(15) . 5_666 ?
Al1 N1 Al1 92.28(9) . 5_666 ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C2_1 C1_1 C5_1 105.91(19) . . ?
C2_1 C1_1 C14_1 120.17(19) . . ?
C5_1 C1_1 C14_1 133.3(2) . . ?
C2_1 C1_1 Al1 69.77(12) . . ?
C5_1 C1_1 Al1 69.54(12) . . ?
C14_1 C1_1 Al1 131.78(16) . . ?
C3_1 C2_1 C1_1 111.3(2) . . ?
C3_1 C2_1 Al1 70.49(12) . . ?
C1_1 C2_1 Al1 73.63(13) . . ?
C3_1 C2_1 H2_1 124.3 . . ?
C1_1 C2_1 H2_1 124.3 . . ?
Al1 C2_1 H2_1 124.3 . . ?
C2_1 C3_1 C4_1 105.5(2) . . ?
C2_1 C3_1 C10_1 126.6(2) . . ?
C4_1 C3_1 C10_1 127.7(2) . . ?
C2_1 C3_1 Al1 72.65(13) . . ?
C4_1 C3_1 Al1 70.59(13) . . ?
C10_1 C3_1 Al1 123.96(15) . . ?
C3_1 C4_1 C5_1 110.9(2) . . ?
C3_1 C4_1 Al1 71.93(13) . . ?
C5_1 C4_1 Al1 73.24(13) . . ?
C3_1 C4_1 H4_1 124.5 . . ?
C5_1 C4_1 H4_1 124.5 . . ?
Al1 C4_1 H4_1 124.5 . . ?
C4_1 C5_1 C1_1 106.30(19) . . ?
C4_1 C5_1 C6_1 121.2(2) . . ?
C1_1 C5_1 C6_1 132.5(2) . . ?
C4_1 C5_1 Al1 69.41(12) . . ?
C1_1 C5_1 Al1 72.96(13) . . ?
C6_1 C5_1 Al1 122.84(15) . . ?
C8_1 C6_1 C9_1 110.4(2) . . ?
C8_1 C6_1 C7_1 105.83(19) . . ?
C9_1 C6_1 C7_1 106.14(18) . . ?
C8_1 C6_1 C5_1 112.12(18) . . ?
C9_1 C6_1 C5_1 111.79(19) . . ?
C7_1 C6_1 C5_1 110.21(19) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C12_1 C10_1 C13_1 108.6(2) . . ?
C12_1 C10_1 C11_1 109.2(2) . . ?
C13_1 C10_1 C11_1 109.1(2) . . ?
C12_1 C10_1 C3_1 109.18(18) . . ?
C13_1 C10_1 C3_1 109.73(19) . . ?
C11_1 C10_1 C3_1 110.99(19) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C17_1 C14_1 C16_1 105.9(2) . . ?
C17_1 C14_1 C1_1 114.30(18) . . ?
C16_1 C14_1 C1_1 111.50(19) . . ?
C17_1 C14_1 C15_1 110.5(2) . . ?
C16_1 C14_1 C15_1 106.17(18) . . ?
C1_1 C14_1 C15_1 108.17(19) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?

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 C1 N1 Al1 127.1(2) . . . . ?
C2 C1 N1 Al1 -54.3(3) . . . . ?
C6 C1 N1 Al1 -57.3(3) . . . 5_666 ?
C2 C1 N1 Al1 121.3(2) . . . 5_666 ?
N1 Al1 N1 C1 176.8(3) 5_666 . . . ?
C4_1 Al1 N1 C1 27.8(5) . . . . ?
C3_1 Al1 N1 C1 41.7(3) . . . . ?
C2_1 Al1 N1 C1 8.6(2) . . . . ?
C5_1 Al1 N1 C1 -56.3(3) . . . . ?
C1_1 Al1 N1 C1 -29.9(2) . . . . ?
Al1 Al1 N1 C1 176.8(3) 5_666 . . . ?
N1 Al1 N1 Al1 0.001(1) 5_666 . . 5_666 ?
C4_1 Al1 N1 Al1 -148.9(4) . . . 5_666 ?
C3_1 Al1 N1 Al1 -135.03(10) . . . 5_666 ?
C2_1 Al1 N1 Al1 -168.19(9) . . . 5_666 ?
C5_1 Al1 N1 Al1 126.90(13) . . . 5_666 ?
C1_1 Al1 N1 Al1 153.30(9) . . . 5_666 ?
C5 C4 C3 C2 -1.2(4) . . . . ?
C4 C3 C2 C1 1.2(4) . . . . ?
N1 C1 C2 C3 -178.1(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 2.5(4) . . . . ?
N1 C1 C6 C5 176.3(2) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.3(3) . . . . ?
C14_1 C1_1 C2_1 C3_1 -171.87(19) . . . . ?
Al1 C1_1 C2_1 C3_1 60.75(16) . . . . ?
C5_1 C1_1 C2_1 Al1 -60.50(15) . . . . ?
C14_1 C1_1 C2_1 Al1 127.4(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.7(2) . . . . ?
Al1 C2_1 C3_1 C4_1 63.38(15) . . . . ?
C1_1 C2_1 C3_1 C10_1 177.6(2) . . . . ?
Al1 C2_1 C3_1 C10_1 -119.8(2) . . . . ?
C1_1 C2_1 C3_1 Al1 -62.64(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.5(2) . . . . ?
C10_1 C3_1 C4_1 C5_1 -178.3(2) . . . . ?
Al1 C3_1 C4_1 C5_1 63.30(16) . . . . ?
C2_1 C3_1 C4_1 Al1 -64.79(15) . . . . ?
C10_1 C3_1 C4_1 Al1 118.4(2) . . . . ?
C3_1 C4_1 C5_1 C1_1 1.7(2) . . . . ?
Al1 C4_1 C5_1 C1_1 64.15(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 -179.2(2) . . . . ?
Al1 C4_1 C5_1 C6_1 -116.7(2) . . . . ?
C3_1 C4_1 C5_1 Al1 -62.50(16) . . . . ?
C2_1 C1_1 C5_1 C4_1 -1.1(2) . . . . ?
C14_1 C1_1 C5_1 C4_1 169.5(2) . . . . ?
Al1 C1_1 C5_1 C4_1 -61.78(14) . . . . ?
C2_1 C1_1 C5_1 C6_1 179.9(2) . . . . ?
C14_1 C1_1 C5_1 C6_1 -9.5(4) . . . . ?
Al1 C1_1 C5_1 C6_1 119.2(3) . . . . ?
C2_1 C1_1 C5_1 Al1 60.65(15) . . . . ?
C14_1 C1_1 C5_1 Al1 -128.7(3) . . . . ?
C4_1 C5_1 C6_1 C8_1 -124.6(2) . . . . ?
C1_1 C5_1 C6_1 C8_1 54.2(3) . . . . ?
Al1 C5_1 C6_1 C8_1 151.07(17) . . . . ?
C4_1 C5_1 C6_1 C9_1 110.8(2) . . . . ?
C1_1 C5_1 C6_1 C9_1 -70.4(3) . . . . ?
Al1 C5_1 C6_1 C9_1 26.5(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -7.0(3) . . . . ?
C1_1 C5_1 C6_1 C7_1 171.9(2) . . . . ?
Al1 C5_1 C6_1 C7_1 -91.3(2) . . . . ?
C2_1 C3_1 C10_1 C12_1 -32.9(3) . . . . ?
C4_1 C3_1 C10_1 C12_1 143.3(2) . . . . ?
Al1 C3_1 C10_1 C12_1 -125.91(19) . . . . ?
C2_1 C3_1 C10_1 C13_1 -151.8(2) . . . . ?
C4_1 C3_1 C10_1 C13_1 24.3(3) . . . . ?
Al1 C3_1 C10_1 C13_1 115.18(19) . . . . ?
C2_1 C3_1 C10_1 C11_1 87.5(3) . . . . ?
C4_1 C3_1 C10_1 C11_1 -96.3(3) . . . . ?
Al1 C3_1 C10_1 C11_1 -5.5(3) . . . . ?
C2_1 C1_1 C14_1 C17_1 -141.4(2) . . . . ?
C5_1 C1_1 C14_1 C17_1 49.1(3) . . . . ?
Al1 C1_1 C14_1 C17_1 -52.3(3) . . . . ?
C2_1 C1_1 C14_1 C16_1 -21.3(3) . . . . ?
C5_1 C1_1 C14_1 C16_1 169.2(2) . . . . ?
Al1 C1_1 C14_1 C16_1 67.8(3) . . . . ?
C2_1 C1_1 C14_1 C15_1 95.1(2) . . . . ?
C5_1 C1_1 C14_1 C15_1 -74.5(3) . . . . ?
Al1 C1_1 C14_1 C15_1 -175.86(17) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1878105'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 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         'C17 H29 Al Br2'
_chemical_formula_sum            'C17 H29 Al Br2'
_chemical_formula_weight         420.20

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'
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                   9.400(5)
_cell_length_b                   14.876(9)
_cell_length_c                   13.886(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.24(4)
_cell_angle_gamma                90
_cell_volume                     1873(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1916
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.50


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.447
_exptl_crystal_size_min          0.289
_exptl_absorpt_coefficient_mu    4.365
_shelx_estimated_absorpt_T_min   0.157
_shelx_estimated_absorpt_T_max   0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1271
_exptl_absorpt_correction_T_max  0.2627
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 0.3670
0.00 1.00 0.00 0.2140
-1.00 2.00 -2.00 0.2170
-1.00 1.00 -2.00 0.2030
1.00 -2.00 2.00 0.2530
2.00 -1.00 2.00 0.1750
-2.00 1.00 -2.00 0.1360
-2.00 1.00 -1.00 0.1130
-1.00 2.00 0.00 0.1330
1.00 -2.00 0.00 0.2800
-1.00 1.00 0.00 0.0940
1.00 -1.00 0.00 0.2240
1.00 2.00 1.00 0.1900
-1.00 0.00 0.00 0.1180
-1.00 2.00 1.00 0.1570
1.00 -2.00 -1.00 0.2550
-2.00 -1.00 0.00 0.1590
2.00 1.00 0.00 0.1360
-2.00 -1.00 1.00 0.1330
-2.00 1.00 2.00 0.1450
2.00 -1.00 -2.00 0.1540
2.00 1.00 -1.00 0.2090
1.00 -1.00 -2.00 0.1870
-1.00 1.00 2.00 0.2060
0.00 -1.00 -1.00 0.2300
0.00 1.00 1.00 0.2120
0.00 -1.00 -2.00 0.1850
-2.00 1.00 0.00 0.0840
2.00 -1.00 0.00 0.1710

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            13901
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         26.021
_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             3680
_reflns_number_gt                2629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3680
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Br1 Br 0.52455(6) 0.79774(2) 0.86864(3) 0.02383(14) Uani 1 1 d . . . . .
Al1 Al 0.49523(15) 0.65884(7) 0.79430(7) 0.0137(3) Uani 1 1 d . . . . .
Br2 Br 0.36767(6) 0.58890(3) 0.89371(3) 0.02747(14) Uani 1 1 d . . . . .
C1_1 C 0.5176(5) 0.6795(2) 0.6424(2) 0.0120(9) Uani 1 1 d . . . . .
H1_1 H 0.4807 0.7336 0.6006 0.014 Uiso 1 1 calc R U . . .
C2_1 C 0.4329(5) 0.5993(2) 0.6428(2) 0.0115(9) Uani 1 1 d . . . . .
C3_1 C 0.5272(5) 0.5404(2) 0.7106(2) 0.0112(8) Uani 1 1 d . . . . .
H3_1 H 0.5010 0.4777 0.7254 0.013 Uiso 1 1 calc R U . . .
C4_1 C 0.6674(5) 0.5817(2) 0.7520(2) 0.0117(9) Uani 1 1 d . . . . .
C5_1 C 0.6613(5) 0.6706(2) 0.7052(2) 0.0149(9) Uani 1 1 d . . . . .
C6_1 C 0.2808(5) 0.5797(2) 0.5771(3) 0.0153(9) Uani 1 1 d . . . . .
C7_1 C 0.2979(5) 0.5294(3) 0.4842(3) 0.0229(11) Uani 1 1 d . . . . .
H7A_1 H 0.2002 0.5144 0.4413 0.034 Uiso 1 1 calc R U . . .
H7B_1 H 0.3542 0.4740 0.5048 0.034 Uiso 1 1 calc R U . . .
H7C_1 H 0.3503 0.5676 0.4474 0.034 Uiso 1 1 calc R U . . .
C8_1 C 0.1934(5) 0.5197(3) 0.6305(3) 0.0252(11) Uani 1 1 d . . . . .
H8A_1 H 0.0952 0.5084 0.5861 0.038 Uiso 1 1 calc R U . . .
H8B_1 H 0.1836 0.5498 0.6912 0.038 Uiso 1 1 calc R U . . .
H8C_1 H 0.2453 0.4625 0.6482 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.1960(5) 0.6669(3) 0.5435(3) 0.0267(11) Uani 1 1 d . . . . .
H9A_1 H 0.0975 0.6526 0.5012 0.040 Uiso 1 1 calc R U . . .
H9B_1 H 0.2493 0.7033 0.5055 0.040 Uiso 1 1 calc R U . . .
H9C_1 H 0.1868 0.7006 0.6022 0.040 Uiso 1 1 calc R U . . .
C10_1 C 0.7890(5) 0.5331(2) 0.8315(2) 0.0147(9) Uani 1 1 d . . . . .
C11_1 C 0.7395(5) 0.4364(2) 0.8472(3) 0.0204(10) Uani 1 1 d . . . . .
H11A_1 H 0.8199 0.4048 0.8942 0.031 Uiso 1 1 calc R U . . .
H11B_1 H 0.7142 0.4046 0.7832 0.031 Uiso 1 1 calc R U . . .
H11C_1 H 0.6531 0.4386 0.8741 0.031 Uiso 1 1 calc R U . . .
C12_1 C 0.9329(5) 0.5250(3) 0.7997(3) 0.0209(10) Uani 1 1 d . . . . .
H12A_1 H 1.0045 0.4896 0.8493 0.031 Uiso 1 1 calc R U . . .
H12B_1 H 0.9730 0.5851 0.7947 0.031 Uiso 1 1 calc R U . . .
H12C_1 H 0.9132 0.4950 0.7346 0.031 Uiso 1 1 calc R U . . .
C13_1 C 0.8173(5) 0.5811(3) 0.9336(2) 0.0211(10) Uani 1 1 d . . . . .
H13A_1 H 0.9012 0.5529 0.9811 0.032 Uiso 1 1 calc R U . . .
H13B_1 H 0.7294 0.5761 0.9587 0.032 Uiso 1 1 calc R U . . .
H13C_1 H 0.8391 0.6446 0.9257 0.032 Uiso 1 1 calc R U . . .
C14_1 C 0.7784(5) 0.7422(2) 0.7030(3) 0.0166(10) Uani 1 1 d . . . . .
C15_1 C 0.8644(5) 0.7103(3) 0.6285(3) 0.0202(10) Uani 1 1 d . . . . .
H15A_1 H 0.9347 0.7569 0.6216 0.030 Uiso 1 1 calc R U . . .
H15B_1 H 0.7952 0.6989 0.5634 0.030 Uiso 1 1 calc R U . . .
H15C_1 H 0.9178 0.6549 0.6533 0.030 Uiso 1 1 calc R U . . .
C16_1 C 0.8879(5) 0.7647(3) 0.8035(3) 0.0217(10) Uani 1 1 d . . . . .
H16A_1 H 0.9532 0.8134 0.7942 0.033 Uiso 1 1 calc R U . . .
H16B_1 H 0.9468 0.7113 0.8292 0.033 Uiso 1 1 calc R U . . .
H16C_1 H 0.8334 0.7837 0.8513 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.7019(5) 0.8312(3) 0.6602(3) 0.0200(10) Uani 1 1 d . . . . .
H17A_1 H 0.7769 0.8768 0.6594 0.030 Uiso 1 1 calc R U . . .
H17B_1 H 0.6393 0.8520 0.7020 0.030 Uiso 1 1 calc R U . . .
H17C_1 H 0.6412 0.8211 0.5920 0.030 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
Br1 Al1 2.2938(16) . ?
Al1 C3_1 2.175(4) . ?
Al1 C4_1 2.187(4) . ?
Al1 C1_1 2.196(4) . ?
Al1 C2_1 2.214(4) . ?
Al1 C5_1 2.239(4) . ?
Al1 Br2 2.3011(16) . ?
C1_1 C5_1 1.408(6) . ?
C1_1 C2_1 1.434(5) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.415(5) . ?
C2_1 C6_1 1.508(6) . ?
C3_1 C4_1 1.431(6) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C5_1 1.467(5) . ?
C4_1 C10_1 1.545(5) . ?
C5_1 C14_1 1.538(6) . ?
C6_1 C9_1 1.529(6) . ?
C6_1 C8_1 1.530(6) . ?
C6_1 C7_1 1.536(5) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C12_1 1.535(6) . ?
C10_1 C11_1 1.544(5) . ?
C10_1 C13_1 1.546(5) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C16_1 1.538(5) . ?
C14_1 C15_1 1.544(6) . ?
C14_1 C17_1 1.548(5) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?

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
C3_1 Al1 C4_1 38.30(15) . . ?
C3_1 Al1 C1_1 62.49(13) . . ?
C4_1 Al1 C1_1 63.29(14) . . ?
C3_1 Al1 C2_1 37.59(13) . . ?
C4_1 Al1 C2_1 64.20(15) . . ?
C1_1 Al1 C2_1 37.96(14) . . ?
C3_1 Al1 C5_1 63.48(15) . . ?
C4_1 Al1 C5_1 38.70(14) . . ?
C1_1 Al1 C5_1 37.02(14) . . ?
C2_1 Al1 C5_1 63.59(15) . . ?
C3_1 Al1 Br1 162.40(13) . . ?
C4_1 Al1 Br1 125.71(12) . . ?
C1_1 Al1 Br1 106.02(11) . . ?
C2_1 Al1 Br1 139.30(10) . . ?
C5_1 Al1 Br1 99.19(11) . . ?
C3_1 Al1 Br2 96.97(12) . . ?
C4_1 Al1 Br2 117.60(11) . . ?
C1_1 Al1 Br2 146.71(12) . . ?
C2_1 Al1 Br2 109.84(12) . . ?
C5_1 Al1 Br2 156.29(11) . . ?
Br1 Al1 Br2 99.05(6) . . ?
C5_1 C1_1 C2_1 111.3(3) . . ?
C5_1 C1_1 Al1 73.2(2) . . ?
C2_1 C1_1 Al1 71.72(19) . . ?
C5_1 C1_1 H1_1 124.3 . . ?
C2_1 C1_1 H1_1 124.3 . . ?
Al1 C1_1 H1_1 124.3 . . ?
C3_1 C2_1 C1_1 105.4(3) . . ?
C3_1 C2_1 C6_1 127.7(3) . . ?
C1_1 C2_1 C6_1 126.6(3) . . ?
C3_1 C2_1 Al1 69.68(19) . . ?
C1_1 C2_1 Al1 70.32(19) . . ?
C6_1 C2_1 Al1 128.6(3) . . ?
C2_1 C3_1 C4_1 110.6(3) . . ?
C2_1 C3_1 Al1 72.7(2) . . ?
C4_1 C3_1 Al1 71.3(2) . . ?
C2_1 C3_1 H3_1 124.7 . . ?
C4_1 C3_1 H3_1 124.7 . . ?
Al1 C3_1 H3_1 124.7 . . ?
C3_1 C4_1 C5_1 106.5(3) . . ?
C3_1 C4_1 C10_1 121.1(3) . . ?
C5_1 C4_1 C10_1 132.4(4) . . ?
C3_1 C4_1 Al1 70.4(2) . . ?
C5_1 C4_1 Al1 72.6(2) . . ?
C10_1 C4_1 Al1 120.9(2) . . ?
C1_1 C5_1 C4_1 106.2(3) . . ?
C1_1 C5_1 C14_1 119.9(3) . . ?
C4_1 C5_1 C14_1 133.4(4) . . ?
C1_1 C5_1 Al1 69.8(2) . . ?
C4_1 C5_1 Al1 68.7(2) . . ?
C14_1 C5_1 Al1 132.2(2) . . ?
C2_1 C6_1 C9_1 110.9(3) . . ?
C2_1 C6_1 C8_1 111.4(3) . . ?
C9_1 C6_1 C8_1 109.8(4) . . ?
C2_1 C6_1 C7_1 108.1(4) . . ?
C9_1 C6_1 C7_1 108.6(3) . . ?
C8_1 C6_1 C7_1 108.0(3) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C12_1 C10_1 C11_1 106.7(3) . . ?
C12_1 C10_1 C4_1 111.9(3) . . ?
C11_1 C10_1 C4_1 110.1(3) . . ?
C12_1 C10_1 C13_1 110.4(4) . . ?
C11_1 C10_1 C13_1 106.6(3) . . ?
C4_1 C10_1 C13_1 110.9(3) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C5_1 C14_1 C16_1 116.4(3) . . ?
C5_1 C14_1 C15_1 107.7(3) . . ?
C16_1 C14_1 C15_1 109.4(4) . . ?
C5_1 C14_1 C17_1 109.7(4) . . ?
C16_1 C14_1 C17_1 107.1(3) . . ?
C15_1 C14_1 C17_1 106.1(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 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 1.7(4) . . . . ?
Al1 C1_1 C2_1 C3_1 -61.2(2) . . . . ?
C5_1 C1_1 C2_1 C6_1 -173.1(3) . . . . ?
Al1 C1_1 C2_1 C6_1 124.0(4) . . . . ?
C5_1 C1_1 C2_1 Al1 62.9(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0(4) . . . . ?
C6_1 C2_1 C3_1 C4_1 174.7(3) . . . . ?
Al1 C2_1 C3_1 C4_1 -61.6(3) . . . . ?
C1_1 C2_1 C3_1 Al1 61.7(2) . . . . ?
C6_1 C2_1 C3_1 Al1 -123.7(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.6(4) . . . . ?
Al1 C3_1 C4_1 C5_1 -64.1(2) . . . . ?
C2_1 C3_1 C4_1 C10_1 177.5(3) . . . . ?
Al1 C3_1 C4_1 C10_1 115.0(3) . . . . ?
C2_1 C3_1 C4_1 Al1 62.5(3) . . . . ?
C2_1 C1_1 C5_1 C4_1 -2.6(4) . . . . ?
Al1 C1_1 C5_1 C4_1 59.4(2) . . . . ?
C2_1 C1_1 C5_1 C14_1 170.1(3) . . . . ?
Al1 C1_1 C5_1 C14_1 -127.9(3) . . . . ?
C2_1 C1_1 C5_1 Al1 -62.0(3) . . . . ?
C3_1 C4_1 C5_1 C1_1 2.5(4) . . . . ?
C10_1 C4_1 C5_1 C1_1 -176.4(4) . . . . ?
Al1 C4_1 C5_1 C1_1 -60.1(2) . . . . ?
C3_1 C4_1 C5_1 C14_1 -168.8(4) . . . . ?
C10_1 C4_1 C5_1 C14_1 12.3(6) . . . . ?
Al1 C4_1 C5_1 C14_1 128.6(4) . . . . ?
C3_1 C4_1 C5_1 Al1 62.6(2) . . . . ?
C10_1 C4_1 C5_1 Al1 -116.3(4) . . . . ?
C3_1 C2_1 C6_1 C9_1 160.3(4) . . . . ?
C1_1 C2_1 C6_1 C9_1 -26.2(5) . . . . ?
Al1 C2_1 C6_1 C9_1 67.1(4) . . . . ?
C3_1 C2_1 C6_1 C8_1 37.6(5) . . . . ?
C1_1 C2_1 C6_1 C8_1 -148.8(4) . . . . ?
Al1 C2_1 C6_1 C8_1 -55.5(4) . . . . ?
C3_1 C2_1 C6_1 C7_1 -80.9(5) . . . . ?
C1_1 C2_1 C6_1 C7_1 92.7(4) . . . . ?
Al1 C2_1 C6_1 C7_1 -174.1(3) . . . . ?
C3_1 C4_1 C10_1 C12_1 124.2(4) . . . . ?
C5_1 C4_1 C10_1 C12_1 -57.0(5) . . . . ?
Al1 C4_1 C10_1 C12_1 -151.3(3) . . . . ?
C3_1 C4_1 C10_1 C11_1 5.7(5) . . . . ?
C5_1 C4_1 C10_1 C11_1 -175.5(4) . . . . ?
Al1 C4_1 C10_1 C11_1 90.2(3) . . . . ?
C3_1 C4_1 C10_1 C13_1 -112.1(4) . . . . ?
C5_1 C4_1 C10_1 C13_1 66.7(5) . . . . ?
Al1 C4_1 C10_1 C13_1 -27.6(4) . . . . ?
C1_1 C5_1 C14_1 C16_1 143.5(4) . . . . ?
C4_1 C5_1 C14_1 C16_1 -46.2(6) . . . . ?
Al1 C5_1 C14_1 C16_1 54.4(5) . . . . ?
C1_1 C5_1 C14_1 C15_1 -93.4(4) . . . . ?
C4_1 C5_1 C14_1 C15_1 77.0(5) . . . . ?
Al1 C5_1 C14_1 C15_1 177.6(3) . . . . ?
C1_1 C5_1 C14_1 C17_1 21.7(4) . . . . ?
C4_1 C5_1 C14_1 C17_1 -167.9(3) . . . . ?
Al1 C5_1 C14_1 C17_1 -67.4(4) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1878108'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Al2 Br3'
_chemical_formula_sum            'C17 H29 Al2 Br3'
_chemical_formula_weight         527.09

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'
Br Br -0.2901 2.4595 '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                   10.6448(18)
_cell_length_b                   10.6844(20)
_cell_length_c                   11.1041(12)
_cell_angle_alpha                63.541(5)
_cell_angle_beta                 81.455(7)
_cell_angle_gamma                73.465(6)
_cell_volume                     1083.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9555
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.10


_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    1.616
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    5.662
_shelx_estimated_absorpt_T_min   0.284
_shelx_estimated_absorpt_T_max   0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2187
_exptl_absorpt_correction_T_max  0.2944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -2.00 0.1140
1.00 1.00 2.00 0.1150
1.00 0.00 -1.00 0.1080
2.00 0.00 -1.00 0.0730
-2.00 0.00 1.00 0.1430
2.00 0.00 1.00 0.0880
-2.00 0.00 -1.00 0.1540
-1.00 0.00 -2.00 0.1430
2.00 -1.00 2.00 0.0860
-2.00 1.00 -2.00 0.1630
-2.00 1.00 1.00 0.1710
0.00 -1.00 2.00 0.1000
0.00 1.00 -2.00 0.1670
1.00 -1.00 -1.00 0.0960
-1.00 1.00 1.00 0.1610
1.00 -2.00 -1.00 0.1000
-1.00 2.00 1.00 0.1540
0.00 -2.00 1.00 0.0860
0.00 2.00 -1.00 0.1540
0.00 -1.00 0.00 0.0880
0.00 1.00 0.00 0.1350
0.00 -2.00 -1.00 0.0920
0.00 2.00 1.00 0.1490

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   '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            34966
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4275
_reflns_number_gt                4123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+0.6149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4275
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0350
_refine_ls_wR_factor_gt          0.0347
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Al1 Al 0.74465(4) 0.27403(4) 0.36943(4) 0.01232(9) Uani 1 1 d . . . . .
Br1 Br 0.89918(2) -0.10718(2) 0.66426(2) 0.01837(4) Uani 1 1 d . . . . .
Al2 Al 0.79276(4) 0.12821(4) 0.61973(4) 0.01229(9) Uani 1 1 d . . . . .
Br2 Br 0.59160(2) 0.13908(2) 0.73012(2) 0.02107(4) Uani 1 1 d . . . . .
Br3 Br 0.91652(2) 0.23825(2) 0.67370(2) 0.02186(4) Uani 1 1 d . . . . .
C1_1 C 0.57942(13) 0.36424(14) 0.23489(13) 0.0111(3) Uani 1 1 d . . . . .
C2_1 C 0.69228(13) 0.28853(14) 0.18066(13) 0.0106(3) Uani 1 1 d . . . . .
C3_1 C 0.79478(13) 0.36084(14) 0.15896(13) 0.0116(3) Uani 1 1 d . . . . .
H3_1 H 0.880283 0.333981 0.124536 0.014 Uiso 1 1 calc R U . . .
C4_1 C 0.75036(13) 0.47772(14) 0.19614(13) 0.0115(3) Uani 1 1 d . . . . .
C5_1 C 0.61857(13) 0.47870(14) 0.24224(13) 0.0121(3) Uani 1 1 d . . . . .
H5_1 H 0.563686 0.545882 0.273688 0.014 Uiso 1 1 calc R U . . .
C6_1 C 0.43892(13) 0.34573(15) 0.27776(14) 0.0139(3) Uani 1 1 d . . . . .
C7_1 C 0.37367(15) 0.42984(18) 0.36224(16) 0.0218(3) Uani 1 1 d . . . . .
H7A_1 H 0.285507 0.414857 0.391489 0.033 Uiso 1 1 calc R U . . .
H7B_1 H 0.367655 0.532893 0.307706 0.033 Uiso 1 1 calc R U . . .
H7C_1 H 0.426322 0.395278 0.441281 0.033 Uiso 1 1 calc R U . . .
C8_1 C 0.35702(15) 0.41138(17) 0.15077(15) 0.0211(3) Uani 1 1 d . . . . .
H8A_1 H 0.267148 0.401208 0.177113 0.032 Uiso 1 1 calc R U . . .
H8B_1 H 0.395949 0.360824 0.093937 0.032 Uiso 1 1 calc R U . . .
H8C_1 H 0.355911 0.513858 0.100519 0.032 Uiso 1 1 calc R U . . .
C9_1 C 0.43251(14) 0.18870(16) 0.36502(15) 0.0178(3) Uani 1 1 d . . . . .
H9A_1 H 0.341794 0.185659 0.395839 0.027 Uiso 1 1 calc R U . . .
H9B_1 H 0.488209 0.147538 0.443054 0.027 Uiso 1 1 calc R U . . .
H9C_1 H 0.463436 0.132620 0.311892 0.027 Uiso 1 1 calc R U . . .
C10_1 C 0.71734(14) 0.15579(15) 0.15018(14) 0.0143(3) Uani 1 1 d . . . . .
C11_1 C 0.60612(16) 0.16434(17) 0.07072(15) 0.0207(3) Uani 1 1 d . . . . .
H11A_1 H 0.630990 0.084058 0.044540 0.031 Uiso 1 1 calc R U . . .
H11B_1 H 0.590513 0.255954 -0.010128 0.031 Uiso 1 1 calc R U . . .
H11C_1 H 0.525991 0.158447 0.127121 0.031 Uiso 1 1 calc R U . . .
C12_1 C 0.73860(16) 0.01534(16) 0.28118(15) 0.0200(3) Uani 1 1 d . . . . .
H12A_1 H 0.752697 -0.067346 0.259795 0.030 Uiso 1 1 calc R U . . .
H12B_1 H 0.661098 0.018349 0.340715 0.030 Uiso 1 1 calc R U . . .
H12C_1 H 0.815522 0.005775 0.326293 0.030 Uiso 1 1 calc R U . . .
C13_1 C 0.84334(15) 0.14633(17) 0.06285(16) 0.0206(3) Uani 1 1 d . . . . .
H13A_1 H 0.857040 0.064161 0.040773 0.031 Uiso 1 1 calc R U . . .
H13B_1 H 0.918301 0.133347 0.112561 0.031 Uiso 1 1 calc R U . . .
H13C_1 H 0.834823 0.235472 -0.020346 0.031 Uiso 1 1 calc R U . . .
C14_1 C 0.78983(15) 0.61754(17) 0.31166(16) 0.0199(3) Uani 1 1 d . . . . .
H14A_1 H 0.838977 0.684835 0.306226 0.030 Uiso 1 1 calc R U . . .
H14B_1 H 0.812046 0.528531 0.394234 0.030 Uiso 1 1 calc R U . . .
H14C_1 H 0.695628 0.661677 0.312734 0.030 Uiso 1 1 calc R U . . .
C15_1 C 0.82557(14) 0.58245(15) 0.18932(14) 0.0143(3) Uani 1 1 d . . . . .
C16_1 C 0.78833(19) 0.72173(18) 0.06018(17) 0.0300(4) Uani 1 1 d . . . . .
H16A_1 H 0.835483 0.790775 0.054556 0.045 Uiso 1 1 calc R U . . .
H16B_1 H 0.693703 0.763599 0.061797 0.045 Uiso 1 1 calc R U . . .
H16C_1 H 0.812055 0.699682 -0.018207 0.045 Uiso 1 1 calc R U . . .
C17_1 C 0.97395(15) 0.51778(18) 0.18799(17) 0.0228(3) Uani 1 1 d . . . . .
H17A_1 H 1.020248 0.587619 0.182112 0.034 Uiso 1 1 calc R U . . .
H17B_1 H 0.998754 0.494920 0.110127 0.034 Uiso 1 1 calc R U . . .
H17C_1 H 0.997634 0.429483 0.270866 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C3_1 2.1416(14) . ?
Al1 C5_1 2.1722(14) . ?
Al1 C2_1 2.1766(14) . ?
Al1 C4_1 2.1797(14) . ?
Al1 C1_1 2.1880(14) . ?
Al1 Al2 2.5543(6) . ?
Br1 Al2 2.2998(6) . ?
Al2 Br3 2.2850(5) . ?
Al2 Br2 2.3036(5) . ?
C1_1 C5_1 1.4370(19) . ?
C1_1 C2_1 1.4581(19) . ?
C1_1 C6_1 1.5413(18) . ?
C2_1 C3_1 1.4427(19) . ?
C2_1 C10_1 1.5437(19) . ?
C3_1 C4_1 1.4208(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.4189(19) . ?
C4_1 C15_1 1.5215(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C9_1 1.5347(19) . ?
C6_1 C7_1 1.540(2) . ?
C6_1 C8_1 1.5415(19) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C11_1 1.538(2) . ?
C10_1 C13_1 1.541(2) . ?
C10_1 C12_1 1.542(2) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.533(2) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C17_1 1.534(2) . ?
C15_1 C16_1 1.536(2) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?

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
C3_1 Al1 C5_1 63.39(5) . . ?
C3_1 Al1 C2_1 39.02(5) . . ?
C5_1 Al1 C2_1 64.49(5) . . ?
C3_1 Al1 C4_1 38.38(5) . . ?
C5_1 Al1 C4_1 38.06(5) . . ?
C2_1 Al1 C4_1 65.48(5) . . ?
C3_1 Al1 C1_1 64.73(5) . . ?
C5_1 Al1 C1_1 38.48(5) . . ?
C2_1 Al1 C1_1 39.03(5) . . ?
C4_1 Al1 C1_1 65.11(5) . . ?
C3_1 Al1 Al2 154.94(4) . . ?
C5_1 Al1 Al2 137.32(4) . . ?
C2_1 Al1 Al2 150.23(4) . . ?
C4_1 Al1 Al2 144.06(4) . . ?
C1_1 Al1 Al2 139.40(4) . . ?
Br3 Al2 Br1 111.74(2) . . ?
Br3 Al2 Br2 111.16(2) . . ?
Br1 Al2 Br2 110.332(19) . . ?
Br3 Al2 Al1 107.19(2) . . ?
Br1 Al2 Al1 110.44(2) . . ?
Br2 Al2 Al1 105.76(2) . . ?
C5_1 C1_1 C2_1 106.52(11) . . ?
C5_1 C1_1 C6_1 119.98(12) . . ?
C2_1 C1_1 C6_1 133.48(12) . . ?
C5_1 C1_1 Al1 70.16(7) . . ?
C2_1 C1_1 Al1 70.06(7) . . ?
C6_1 C1_1 Al1 125.56(9) . . ?
C3_1 C2_1 C1_1 106.08(11) . . ?
C3_1 C2_1 C10_1 120.60(12) . . ?
C1_1 C2_1 C10_1 133.29(12) . . ?
C3_1 C2_1 Al1 69.18(7) . . ?
C1_1 C2_1 Al1 70.91(7) . . ?
C10_1 C2_1 Al1 122.88(9) . . ?
C4_1 C3_1 C2_1 110.72(12) . . ?
C4_1 C3_1 Al1 72.27(8) . . ?
C2_1 C3_1 Al1 71.80(7) . . ?
C4_1 C3_1 H3_1 124.6 . . ?
C2_1 C3_1 H3_1 124.6 . . ?
Al1 C3_1 H3_1 122.9 . . ?
C5_1 C4_1 C3_1 105.91(12) . . ?
C5_1 C4_1 C15_1 125.80(12) . . ?
C3_1 C4_1 C15_1 128.29(12) . . ?
C5_1 C4_1 Al1 70.68(8) . . ?
C3_1 C4_1 Al1 69.36(8) . . ?
C15_1 C4_1 Al1 124.58(9) . . ?
C4_1 C5_1 C1_1 110.77(12) . . ?
C4_1 C5_1 Al1 71.26(8) . . ?
C1_1 C5_1 Al1 71.35(8) . . ?
C4_1 C5_1 H5_1 124.6 . . ?
C1_1 C5_1 H5_1 124.6 . . ?
Al1 C5_1 H5_1 124.3 . . ?
C9_1 C6_1 C7_1 106.21(12) . . ?
C9_1 C6_1 C1_1 113.73(11) . . ?
C7_1 C6_1 C1_1 110.07(11) . . ?
C9_1 C6_1 C8_1 110.67(12) . . ?
C7_1 C6_1 C8_1 107.04(12) . . ?
C1_1 C6_1 C8_1 108.89(11) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C11_1 C10_1 C13_1 106.62(12) . . ?
C11_1 C10_1 C12_1 110.06(12) . . ?
C13_1 C10_1 C12_1 107.00(12) . . ?
C11_1 C10_1 C2_1 112.45(12) . . ?
C13_1 C10_1 C2_1 109.72(11) . . ?
C12_1 C10_1 C2_1 110.77(11) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C15_1 C14_1 H14A_1 109.5 . . ?
C15_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C15_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C4_1 C15_1 C14_1 110.24(11) . . ?
C4_1 C15_1 C17_1 110.95(12) . . ?
C14_1 C15_1 C17_1 108.28(12) . . ?
C4_1 C15_1 C16_1 108.41(12) . . ?
C14_1 C15_1 C16_1 109.36(13) . . ?
C17_1 C15_1 C16_1 109.59(13) . . ?
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 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 0.47(14) . . . . ?
C6_1 C1_1 C2_1 C3_1 178.86(13) . . . . ?
Al1 C1_1 C2_1 C3_1 -60.57(9) . . . . ?
C5_1 C1_1 C2_1 C10_1 178.64(13) . . . . ?
C6_1 C1_1 C2_1 C10_1 -3.0(2) . . . . ?
Al1 C1_1 C2_1 C10_1 117.59(15) . . . . ?
C5_1 C1_1 C2_1 Al1 61.05(9) . . . . ?
C6_1 C1_1 C2_1 Al1 -120.57(15) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.44(15) . . . . ?
C10_1 C2_1 C3_1 C4_1 -178.88(11) . . . . ?
Al1 C2_1 C3_1 C4_1 -62.15(9) . . . . ?
C1_1 C2_1 C3_1 Al1 61.71(9) . . . . ?
C10_1 C2_1 C3_1 Al1 -116.73(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.22(15) . . . . ?
Al1 C3_1 C4_1 C5_1 -61.65(9) . . . . ?
C2_1 C3_1 C4_1 C15_1 -179.75(12) . . . . ?
Al1 C3_1 C4_1 C15_1 118.38(14) . . . . ?
C2_1 C3_1 C4_1 Al1 61.86(9) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.09(15) . . . . ?
C15_1 C4_1 C5_1 C1_1 -179.93(12) . . . . ?
Al1 C4_1 C5_1 C1_1 -60.67(9) . . . . ?
C3_1 C4_1 C5_1 Al1 60.77(9) . . . . ?
C15_1 C4_1 C5_1 Al1 -119.26(13) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.36(15) . . . . ?
C6_1 C1_1 C5_1 C4_1 -179.01(11) . . . . ?
Al1 C1_1 C5_1 C4_1 60.62(9) . . . . ?
C2_1 C1_1 C5_1 Al1 -60.98(9) . . . . ?
C6_1 C1_1 C5_1 Al1 120.37(11) . . . . ?
C5_1 C1_1 C6_1 C9_1 -135.83(13) . . . . ?
C2_1 C1_1 C6_1 C9_1 46.0(2) . . . . ?
Al1 C1_1 C6_1 C9_1 -49.79(16) . . . . ?
C5_1 C1_1 C6_1 C7_1 -16.80(17) . . . . ?
C2_1 C1_1 C6_1 C7_1 164.99(14) . . . . ?
Al1 C1_1 C6_1 C7_1 69.24(15) . . . . ?
C5_1 C1_1 C6_1 C8_1 100.26(14) . . . . ?
C2_1 C1_1 C6_1 C8_1 -77.96(18) . . . . ?
Al1 C1_1 C6_1 C8_1 -173.71(10) . . . . ?
C3_1 C2_1 C10_1 C11_1 -133.88(13) . . . . ?
C1_1 C2_1 C10_1 C11_1 48.17(19) . . . . ?
Al1 C2_1 C10_1 C11_1 142.40(10) . . . . ?
C3_1 C2_1 C10_1 C13_1 -15.41(17) . . . . ?
C1_1 C2_1 C10_1 C13_1 166.64(14) . . . . ?
Al1 C2_1 C10_1 C13_1 -99.12(12) . . . . ?
C3_1 C2_1 C10_1 C12_1 102.50(14) . . . . ?
C1_1 C2_1 C10_1 C12_1 -75.45(18) . . . . ?
Al1 C2_1 C10_1 C12_1 18.79(16) . . . . ?
C5_1 C4_1 C15_1 C14_1 38.12(18) . . . . ?
C3_1 C4_1 C15_1 C14_1 -141.91(14) . . . . ?
Al1 C4_1 C15_1 C14_1 -51.99(15) . . . . ?
C5_1 C4_1 C15_1 C17_1 158.06(13) . . . . ?
C3_1 C4_1 C15_1 C17_1 -21.97(19) . . . . ?
Al1 C4_1 C15_1 C17_1 67.95(15) . . . . ?
C5_1 C4_1 C15_1 C16_1 -81.55(17) . . . . ?
C3_1 C4_1 C15_1 C16_1 98.42(17) . . . . ?
Al1 C4_1 C15_1 C16_1 -171.66(11) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1878111'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H87 Al3 O3'
_chemical_formula_sum            'C51 H87 Al3 O3'
_chemical_formula_weight         829.14

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

_space_group_crystal_system      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                   14.173(9)
_cell_length_b                   19.091(14)
_cell_length_c                   19.858(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.37(2)
_cell_angle_gamma                90
_cell_volume                     5069(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5049
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.05


_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       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6085
_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 2.00 0.00 0.0640
1.00 -2.00 0.00 0.0460
-2.00 1.00 -1.00 0.0790
2.00 -1.00 1.00 0.0630
-1.00 -2.00 -1.00 0.0550
1.00 2.00 1.00 0.0760
2.00 2.00 1.00 0.0730
1.00 -2.00 1.00 0.0600
1.00 2.00 0.00 0.0510
-1.00 -2.00 0.00 0.0430
-1.00 -1.00 0.00 0.0660
1.00 2.00 -1.00 0.0420
-1.00 -2.00 1.00 0.0400

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            53996
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9985
_reflns_number_gt                5290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.0635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9985
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.23637(6) 0.61029(5) 0.29583(4) 0.0234(2) Uani 1 1 d . . . . .
O1 O 0.18054(14) 0.54222(10) 0.32318(10) 0.0310(5) Uani 1 1 d . . . . .
Al2 Al 0.17895(6) 0.45586(5) 0.30161(4) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.26516(13) 0.44028(10) 0.26114(10) 0.0303(5) Uani 1 1 d . . . . .
Al3 Al 0.33917(6) 0.49694(5) 0.23479(4) 0.0238(2) Uani 1 1 d . . . . .
O3 O 0.32271(13) 0.57994(10) 0.26041(10) 0.0288(5) Uani 1 1 d . . . . .
C1_1 C 0.1752(2) 0.70788(14) 0.23323(13) 0.0207(7) Uani 1 1 d . . . . .
C2_1 C 0.2719(2) 0.72341(14) 0.27888(13) 0.0213(7) Uani 1 1 d . . . . .
H2_1 H 0.328360 0.739045 0.262888 0.026 Uiso 1 1 calc R U . . .
C3_1 C 0.2774(2) 0.71545(15) 0.35181(14) 0.0225(7) Uani 1 1 d . . . . .
C4_1 C 0.1776(2) 0.69600(14) 0.35033(13) 0.0210(7) Uani 1 1 d . . . . .
C5_1 C 0.1184(2) 0.69143(14) 0.27674(13) 0.0221(7) Uani 1 1 d . . . . .
H5_1 H 0.044928 0.681593 0.258773 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.1376(2) 0.71050(15) 0.15182(14) 0.0217(7) Uani 1 1 d . . . . .
C7_1 C 0.2253(2) 0.70636(16) 0.12364(14) 0.0276(7) Uani 1 1 d . . . . .
H7A_1 H 0.200101 0.706335 0.071338 0.041 Uiso 1 1 calc R U . . .
H7B_1 H 0.263065 0.663188 0.140800 0.041 Uiso 1 1 calc R U . . .
H7C_1 H 0.269208 0.746889 0.140700 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.0817(2) 0.78008(15) 0.12902(14) 0.0271(7) Uani 1 1 d . . . . .
H8A_1 H 0.055433 0.782679 0.076803 0.041 Uiso 1 1 calc R U . . .
H8B_1 H 0.127767 0.819172 0.147698 0.041 Uiso 1 1 calc R U . . .
H8C_1 H 0.026194 0.782791 0.148028 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.0663(2) 0.64946(15) 0.12103(14) 0.0278(7) Uani 1 1 d . . . . .
H9A_1 H 0.040886 0.652929 0.068850 0.042 Uiso 1 1 calc R U . . .
H9B_1 H 0.010198 0.651285 0.139464 0.042 Uiso 1 1 calc R U . . .
H9C_1 H 0.102185 0.605072 0.135073 0.042 Uiso 1 1 calc R U . . .
C10_1 C 0.3761(2) 0.72853(16) 0.41277(14) 0.0274(7) Uani 1 1 d . . . . .
C11_1 C 0.4546(2) 0.75942(17) 0.38316(15) 0.0368(8) Uani 1 1 d . . . . .
H11A_1 H 0.517135 0.767500 0.422498 0.055 Uiso 1 1 calc R U . . .
H11B_1 H 0.430030 0.803906 0.359103 0.055 Uiso 1 1 calc R U . . .
H11C_1 H 0.466660 0.726527 0.349004 0.055 Uiso 1 1 calc R U . . .
C12_1 C 0.3639(2) 0.78267(16) 0.46659(14) 0.0343(8) Uani 1 1 d . . . . .
H12A_1 H 0.429386 0.792808 0.501975 0.051 Uiso 1 1 calc R U . . .
H12B_1 H 0.319233 0.763870 0.490726 0.051 Uiso 1 1 calc R U . . .
H12C_1 H 0.335276 0.825863 0.441364 0.051 Uiso 1 1 calc R U . . .
C13_1 C 0.4202(2) 0.65962(17) 0.45014(15) 0.0359(8) Uani 1 1 d . . . . .
H13A_1 H 0.481190 0.669617 0.490220 0.054 Uiso 1 1 calc R U . . .
H13B_1 H 0.436315 0.628674 0.416098 0.054 Uiso 1 1 calc R U . . .
H13C_1 H 0.371288 0.636642 0.467927 0.054 Uiso 1 1 calc R U . . .
C14_1 C 0.1284(2) 0.68725(15) 0.40779(14) 0.0230(7) Uani 1 1 d . . . . .
C15_1 C 0.0961(2) 0.76023(15) 0.42502(14) 0.0290(8) Uani 1 1 d . . . . .
H15A_1 H 0.062785 0.755790 0.460871 0.044 Uiso 1 1 calc R U . . .
H15B_1 H 0.049868 0.781132 0.381490 0.044 Uiso 1 1 calc R U . . .
H15C_1 H 0.155204 0.790226 0.443678 0.044 Uiso 1 1 calc R U . . .
C16_1 C 0.1927(2) 0.65018(16) 0.47615(13) 0.0287(7) Uani 1 1 d . . . . .
H16A_1 H 0.153540 0.643600 0.508086 0.043 Uiso 1 1 calc R U . . .
H16B_1 H 0.251757 0.678798 0.500090 0.043 Uiso 1 1 calc R U . . .
H16C_1 H 0.214035 0.604456 0.463931 0.043 Uiso 1 1 calc R U . . .
C17_1 C 0.0326(2) 0.64268(16) 0.37925(14) 0.0285(7) Uani 1 1 d . . . . .
H17A_1 H 0.004339 0.635035 0.417524 0.043 Uiso 1 1 calc R U . . .
H17B_1 H 0.048827 0.597426 0.362557 0.043 Uiso 1 1 calc R U . . .
H17C_1 H -0.016388 0.667274 0.339549 0.043 Uiso 1 1 calc R U . . .
C1_2 C 0.0193(2) 0.41696(15) 0.27030(14) 0.0236(7) Uani 1 1 d . . . . .
C2_2 C 0.05003(19) 0.43325(15) 0.34312(14) 0.0217(7) Uani 1 1 d . . . . .
H2_2 H 0.017357 0.469186 0.364686 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.1330(2) 0.39169(15) 0.38244(14) 0.0225(7) Uani 1 1 d . . . . .
C4_2 C 0.15429(19) 0.34513(15) 0.33155(14) 0.0221(7) Uani 1 1 d . . . . .
C5_2 C 0.08275(19) 0.36237(15) 0.26362(14) 0.0218(7) Uani 1 1 d . . . . .
H5_2 H 0.075460 0.336809 0.218217 0.026 Uiso 1 1 calc R U . . .
C6_2 C -0.0680(2) 0.44721(15) 0.21074(14) 0.0231(7) Uani 1 1 d . . . . .
C7_2 C -0.0430(2) 0.45362(16) 0.14172(14) 0.0296(8) Uani 1 1 d . . . . .
H7A_2 H -0.101893 0.470546 0.103304 0.044 Uiso 1 1 calc R U . . .
H7B_2 H -0.023417 0.407659 0.128769 0.044 Uiso 1 1 calc R U . . .
H7C_2 H 0.012267 0.486752 0.148862 0.044 Uiso 1 1 calc R U . . .
C8_2 C -0.0946(2) 0.52026(15) 0.23032(15) 0.0335(8) Uani 1 1 d . . . . .
H8A_2 H -0.150176 0.539242 0.190676 0.050 Uiso 1 1 calc R U . . .
H8B_2 H -0.036334 0.551084 0.239750 0.050 Uiso 1 1 calc R U . . .
H8C_2 H -0.114304 0.517312 0.273104 0.050 Uiso 1 1 calc R U . . .
C9_2 C -0.15868(19) 0.39875(16) 0.19834(15) 0.0288(7) Uani 1 1 d . . . . .
H9A_2 H -0.215874 0.417830 0.159980 0.043 Uiso 1 1 calc R U . . .
H9B_2 H -0.175483 0.395470 0.242292 0.043 Uiso 1 1 calc R U . . .
H9C_2 H -0.142549 0.352036 0.184825 0.043 Uiso 1 1 calc R U . . .
C10_2 C 0.1813(2) 0.40110(15) 0.46416(14) 0.0252(7) Uani 1 1 d . . . . .
C11_2 C 0.1165(2) 0.45022(16) 0.49218(14) 0.0333(8) Uani 1 1 d . . . . .
H11A_2 H 0.145919 0.454324 0.544172 0.050 Uiso 1 1 calc R U . . .
H11B_2 H 0.048767 0.431019 0.479780 0.050 Uiso 1 1 calc R U . . .
H11C_2 H 0.113661 0.496593 0.470420 0.050 Uiso 1 1 calc R U . . .
C12_2 C 0.1878(2) 0.33193(15) 0.50444(14) 0.0320(8) Uani 1 1 d . . . . .
H12A_2 H 0.214404 0.340707 0.555941 0.048 Uiso 1 1 calc R U . . .
H12B_2 H 0.232147 0.299585 0.490939 0.048 Uiso 1 1 calc R U . . .
H12C_2 H 0.120934 0.311205 0.492230 0.048 Uiso 1 1 calc R U . . .
C13_2 C 0.2852(2) 0.43524(16) 0.48334(14) 0.0323(8) Uani 1 1 d . . . . .
H13A_2 H 0.312180 0.443106 0.534984 0.048 Uiso 1 1 calc R U . . .
H13B_2 H 0.279457 0.480142 0.458381 0.048 Uiso 1 1 calc R U . . .
H13C_2 H 0.330139 0.404217 0.468875 0.048 Uiso 1 1 calc R U . . .
C14_2 C 0.2258(2) 0.28326(15) 0.33817(14) 0.0227(7) Uani 1 1 d . . . . .
C15_2 C 0.33104(19) 0.29405(16) 0.39192(14) 0.0297(8) Uani 1 1 d . . . . .
H15A_2 H 0.373808 0.254637 0.388971 0.045 Uiso 1 1 calc R U . . .
H15B_2 H 0.327331 0.296700 0.440259 0.045 Uiso 1 1 calc R U . . .
H15C_2 H 0.359244 0.337702 0.380888 0.045 Uiso 1 1 calc R U . . .
C16_2 C 0.2397(2) 0.26894(16) 0.26601(14) 0.0280(7) Uani 1 1 d . . . . .
H16A_2 H 0.289211 0.231639 0.271547 0.042 Uiso 1 1 calc R U . . .
H16B_2 H 0.262994 0.311671 0.249120 0.042 Uiso 1 1 calc R U . . .
H16C_2 H 0.175742 0.254361 0.231256 0.042 Uiso 1 1 calc R U . . .
C17_2 C 0.1797(2) 0.21716(15) 0.35833(15) 0.0296(7) Uani 1 1 d . . . . .
H17A_2 H 0.225142 0.177464 0.362500 0.044 Uiso 1 1 calc R U . . .
H17B_2 H 0.115562 0.207203 0.321283 0.044 Uiso 1 1 calc R U . . .
H17C_2 H 0.168982 0.224605 0.404076 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.3935(2) 0.51465(15) 0.14358(14) 0.0242(7) Uani 1 1 d . . . . .
H1_3 H 0.372488 0.554680 0.109367 0.029 Uiso 1 1 calc R U . . .
C2_3 C 0.3491(2) 0.44802(16) 0.13212(14) 0.0260(7) Uani 1 1 d . . . . .
C3_3 C 0.4056(2) 0.40632(15) 0.18916(14) 0.0244(7) Uani 1 1 d . . . . .
H3_3 H 0.392942 0.355545 0.195118 0.029 Uiso 1 1 calc R U . . .
C4_3 C 0.4841(2) 0.44640(15) 0.23752(14) 0.0237(7) Uani 1 1 d . . . . .
C5_3 C 0.4781(2) 0.51558(15) 0.20720(14) 0.0220(7) Uani 1 1 d . . . . .
C6_3 C 0.2597(2) 0.42654(16) 0.06822(15) 0.0310(8) Uani 1 1 d . . . . .
C7_3 C 0.2906(2) 0.42712(19) 0.00117(15) 0.0473(10) Uani 1 1 d . . . . .
H7A_3 H 0.232810 0.415178 -0.040587 0.071 Uiso 1 1 calc R U . . .
H7B_3 H 0.343902 0.392685 0.006494 0.071 Uiso 1 1 calc R U . . .
H7C_3 H 0.314945 0.473863 -0.005234 0.071 Uiso 1 1 calc R U . . .
C8_3 C 0.1740(2) 0.47833(17) 0.05808(16) 0.0381(9) Uani 1 1 d . . . . .
H8A_3 H 0.117503 0.464940 0.016056 0.057 Uiso 1 1 calc R U . . .
H8B_3 H 0.196506 0.525531 0.051247 0.057 Uiso 1 1 calc R U . . .
H8C_3 H 0.153143 0.477772 0.100430 0.057 Uiso 1 1 calc R U . . .
C9_3 C 0.2238(3) 0.35307(18) 0.07920(17) 0.0511(10) Uani 1 1 d . . . . .
H9A_3 H 0.165455 0.340535 0.038076 0.077 Uiso 1 1 calc R U . . .
H9B_3 H 0.205463 0.352482 0.122625 0.077 Uiso 1 1 calc R U . . .
H9C_3 H 0.277603 0.319206 0.083917 0.077 Uiso 1 1 calc R U . . .
C10_3 C 0.5537(2) 0.41382(16) 0.30779(15) 0.0274(7) Uani 1 1 d . . . . .
C11_3 C 0.5349(2) 0.44681(16) 0.37281(14) 0.0312(8) Uani 1 1 d . . . . .
H11A_3 H 0.582719 0.427650 0.416699 0.047 Uiso 1 1 calc R U . . .
H11B_3 H 0.466649 0.436113 0.371315 0.047 Uiso 1 1 calc R U . . .
H11C_3 H 0.543516 0.497695 0.371877 0.047 Uiso 1 1 calc R U . . .
C12_3 C 0.5315(2) 0.33526(15) 0.31005(15) 0.0324(8) Uani 1 1 d . . . . .
H12A_3 H 0.575536 0.315179 0.354866 0.049 Uiso 1 1 calc R U . . .
H12B_3 H 0.543134 0.311652 0.269691 0.049 Uiso 1 1 calc R U . . .
H12C_3 H 0.461583 0.328819 0.307019 0.049 Uiso 1 1 calc R U . . .
C13_3 C 0.6640(2) 0.41855(17) 0.31398(17) 0.0391(9) Uani 1 1 d . . . . .
H13A_3 H 0.704829 0.394172 0.357262 0.059 Uiso 1 1 calc R U . . .
H13B_3 H 0.684121 0.467847 0.316536 0.059 Uiso 1 1 calc R U . . .
H13C_3 H 0.673639 0.396646 0.272112 0.059 Uiso 1 1 calc R U . . .
C14_3 C 0.5478(2) 0.57940(15) 0.22408(14) 0.0258(7) Uani 1 1 d . . . . .
C15_3 C 0.4928(2) 0.64507(16) 0.18711(15) 0.0338(8) Uani 1 1 d . . . . .
H15A_3 H 0.537824 0.685486 0.200419 0.051 Uiso 1 1 calc R U . . .
H15B_3 H 0.434341 0.653244 0.201982 0.051 Uiso 1 1 calc R U . . .
H15C_3 H 0.471001 0.638561 0.135255 0.051 Uiso 1 1 calc R U . . .
C16_3 C 0.5914(2) 0.59858(16) 0.30360(14) 0.0343(8) Uani 1 1 d . . . . .
H16A_3 H 0.631405 0.641383 0.309084 0.051 Uiso 1 1 calc R U . . .
H16B_3 H 0.633808 0.560223 0.329754 0.051 Uiso 1 1 calc R U . . .
H16C_3 H 0.536706 0.606362 0.322660 0.051 Uiso 1 1 calc R U . . .
C17_3 C 0.6327(2) 0.56460(17) 0.19422(16) 0.0367(8) Uani 1 1 d . . . . .
H17A_3 H 0.680144 0.603740 0.205823 0.055 Uiso 1 1 calc R U . . .
H17B_3 H 0.604933 0.559146 0.142281 0.055 Uiso 1 1 calc R U . . .
H17C_3 H 0.667361 0.521444 0.215487 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.701(2) . ?
Al1 O3 1.703(2) . ?
Al1 C5_1 2.218(3) . ?
Al1 C1_1 2.248(3) . ?
Al1 C4_1 2.267(3) . ?
Al1 C2_1 2.268(3) . ?
Al1 C3_1 2.275(3) . ?
O1 Al2 1.702(2) . ?
Al2 O2 1.697(2) . ?
Al2 C5_2 2.221(3) . ?
Al2 C4_2 2.254(3) . ?
Al2 C1_2 2.264(3) . ?
Al2 C3_2 2.279(3) . ?
Al2 C2_2 2.281(3) . ?
O2 Al3 1.705(2) . ?
Al3 O3 1.704(2) . ?
Al3 C1_3 2.216(3) . ?
Al3 C5_3 2.240(3) . ?
Al3 C4_3 2.253(3) . ?
Al3 C2_3 2.289(3) . ?
Al3 C3_3 2.295(3) . ?
C1_1 C5_1 1.398(4) . ?
C1_1 C2_1 1.401(4) . ?
C1_1 C6_1 1.526(4) . ?
C2_1 C3_1 1.432(4) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.452(4) . ?
C3_1 C10_1 1.537(4) . ?
C4_1 C5_1 1.426(4) . ?
C4_1 C14_1 1.532(4) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C7_1 1.526(4) . ?
C6_1 C9_1 1.530(4) . ?
C6_1 C8_1 1.536(4) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C12_1 1.537(4) . ?
C10_1 C13_1 1.538(4) . ?
C10_1 C11_1 1.539(4) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C16_1 1.535(4) . ?
C14_1 C15_1 1.540(4) . ?
C14_1 C17_1 1.542(4) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 C2_2 1.400(4) . ?
C1_2 C5_2 1.411(4) . ?
C1_2 C6_2 1.514(4) . ?
C2_2 C3_2 1.419(4) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.451(4) . ?
C3_2 C10_2 1.548(4) . ?
C4_2 C5_2 1.431(4) . ?
C4_2 C14_2 1.534(4) . ?
C5_2 H5_2 1.0000 . ?
C6_2 C8_2 1.528(4) . ?
C6_2 C7_2 1.530(4) . ?
C6_2 C9_2 1.536(4) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C12_2 1.531(4) . ?
C10_2 C13_2 1.538(4) . ?
C10_2 C11_2 1.540(4) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.533(4) . ?
C14_2 C17_2 1.534(4) . ?
C14_2 C16_2 1.534(4) . ?
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 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C1_3 C2_3 1.404(4) . ?
C1_3 C5_3 1.425(4) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.399(4) . ?
C2_3 C6_3 1.523(4) . ?
C3_3 C4_3 1.427(4) . ?
C3_3 H3_3 1.0000 . ?
C4_3 C5_3 1.442(4) . ?
C4_3 C10_3 1.547(4) . ?
C5_3 C14_3 1.534(4) . ?
C6_3 C8_3 1.526(4) . ?
C6_3 C9_3 1.532(4) . ?
C6_3 C7_3 1.534(4) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C13_3 1.529(4) . ?
C10_3 C12_3 1.536(4) . ?
C10_3 C11_3 1.537(4) . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 C15_3 1.529(4) . ?
C14_3 C17_3 1.534(4) . ?
C14_3 C16_3 1.537(4) . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 0.9800 . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O3 110.25(11) . . ?
O1 Al1 C5_1 100.60(12) . . ?
O3 Al1 C5_1 140.48(11) . . ?
O1 Al1 C1_1 132.43(11) . . ?
O3 Al1 C1_1 104.58(11) . . ?
C5_1 Al1 C1_1 36.49(9) . . ?
O1 Al1 C4_1 96.64(11) . . ?
O3 Al1 C4_1 150.56(11) . . ?
C5_1 Al1 C4_1 37.07(10) . . ?
C1_1 Al1 C4_1 62.00(11) . . ?
O1 Al1 C2_1 157.56(11) . . ?
O3 Al1 C2_1 92.15(11) . . ?
C5_1 Al1 C2_1 60.08(11) . . ?
C1_1 Al1 C2_1 36.14(10) . . ?
C4_1 Al1 C2_1 61.19(11) . . ?
O1 Al1 C3_1 126.05(11) . . ?
O3 Al1 C3_1 113.59(11) . . ?
C5_1 Al1 C3_1 61.51(11) . . ?
C1_1 Al1 C3_1 61.83(11) . . ?
C4_1 Al1 C3_1 37.29(10) . . ?
C2_1 Al1 C3_1 36.76(10) . . ?
Al1 O1 Al2 128.93(12) . . ?
O2 Al2 O1 109.73(10) . . ?
O2 Al2 C5_2 98.96(11) . . ?
O1 Al2 C5_2 145.04(11) . . ?
O2 Al2 C4_2 99.18(11) . . ?
O1 Al2 C4_2 146.35(11) . . ?
C5_2 Al2 C4_2 37.30(10) . . ?
O2 Al2 C1_2 128.58(11) . . ?
O1 Al2 C1_2 108.40(11) . . ?
C5_2 Al2 C1_2 36.67(9) . . ?
C4_2 Al2 C1_2 62.39(10) . . ?
O2 Al2 C3_2 131.16(11) . . ?
O1 Al2 C3_2 109.06(11) . . ?
C5_2 Al2 C3_2 61.35(10) . . ?
C4_2 Al2 C3_2 37.32(9) . . ?
C1_2 Al2 C3_2 61.58(10) . . ?
O2 Al2 C2_2 157.97(11) . . ?
O1 Al2 C2_2 92.16(10) . . ?
C5_2 Al2 C2_2 59.71(10) . . ?
C4_2 Al2 C2_2 60.95(10) . . ?
C1_2 Al2 C2_2 35.88(10) . . ?
C3_2 Al2 C2_2 36.26(9) . . ?
Al2 O2 Al3 130.32(13) . . ?
O3 Al3 O2 109.83(11) . . ?
O3 Al3 C1_3 102.78(11) . . ?
O2 Al3 C1_3 139.74(11) . . ?
O3 Al3 C5_3 98.27(11) . . ?
O2 Al3 C5_3 148.83(11) . . ?
C1_3 Al3 C5_3 37.28(10) . . ?
O3 Al3 C4_3 127.23(11) . . ?
O2 Al3 C4_3 111.68(12) . . ?
C1_3 Al3 C4_3 61.59(10) . . ?
C5_3 Al3 C4_3 37.44(10) . . ?
O3 Al3 C2_3 134.46(11) . . ?
O2 Al3 C2_3 103.91(11) . . ?
C1_3 Al3 C2_3 36.26(10) . . ?
C5_3 Al3 C2_3 61.85(10) . . ?
C4_3 Al3 C2_3 61.43(10) . . ?
O3 Al3 C3_3 159.02(11) . . ?
O2 Al3 C3_3 91.01(11) . . ?
C1_3 Al3 C3_3 59.54(11) . . ?
C5_3 Al3 C3_3 60.93(11) . . ?
C4_3 Al3 C3_3 36.55(10) . . ?
C2_3 Al3 C3_3 35.53(9) . . ?
Al1 O3 Al3 128.92(12) . . ?
C5_1 C1_1 C2_1 106.7(2) . . ?
C5_1 C1_1 C6_1 126.2(2) . . ?
C2_1 C1_1 C6_1 127.0(2) . . ?
C5_1 C1_1 Al1 70.59(16) . . ?
C2_1 C1_1 Al1 72.70(16) . . ?
C6_1 C1_1 Al1 123.25(19) . . ?
C1_1 C2_1 C3_1 110.2(2) . . ?
C1_1 C2_1 Al1 71.16(16) . . ?
C3_1 C2_1 Al1 71.90(16) . . ?
C1_1 C2_1 H2_1 124.9 . . ?
C3_1 C2_1 H2_1 124.9 . . ?
Al1 C2_1 H2_1 124.9 . . ?
C2_1 C3_1 C4_1 106.3(2) . . ?
C2_1 C3_1 C10_1 120.6(2) . . ?
C4_1 C3_1 C10_1 133.1(2) . . ?
C2_1 C3_1 Al1 71.34(16) . . ?
C4_1 C3_1 Al1 71.05(16) . . ?
C10_1 C3_1 Al1 123.13(19) . . ?
C5_1 C4_1 C3_1 106.0(2) . . ?
C5_1 C4_1 C14_1 119.8(2) . . ?
C3_1 C4_1 C14_1 133.9(2) . . ?
C5_1 C4_1 Al1 69.60(16) . . ?
C3_1 C4_1 Al1 71.66(16) . . ?
C14_1 C4_1 Al1 127.4(2) . . ?
C1_1 C5_1 C4_1 110.8(2) . . ?
C1_1 C5_1 Al1 72.93(16) . . ?
C4_1 C5_1 Al1 73.33(16) . . ?
C1_1 C5_1 H5_1 124.5 . . ?
C4_1 C5_1 H5_1 124.5 . . ?
Al1 C5_1 H5_1 124.5 . . ?
C1_1 C6_1 C7_1 110.2(2) . . ?
C1_1 C6_1 C9_1 110.5(2) . . ?
C7_1 C6_1 C9_1 108.9(2) . . ?
C1_1 C6_1 C8_1 107.8(2) . . ?
C7_1 C6_1 C8_1 109.9(2) . . ?
C9_1 C6_1 C8_1 109.5(2) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C3_1 C10_1 C12_1 112.0(2) . . ?
C3_1 C10_1 C13_1 111.1(2) . . ?
C12_1 C10_1 C13_1 111.2(2) . . ?
C3_1 C10_1 C11_1 110.2(2) . . ?
C12_1 C10_1 C11_1 105.7(2) . . ?
C13_1 C10_1 C11_1 106.4(2) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C4_1 C14_1 C16_1 115.2(2) . . ?
C4_1 C14_1 C15_1 108.0(2) . . ?
C16_1 C14_1 C15_1 110.7(2) . . ?
C4_1 C14_1 C17_1 110.5(2) . . ?
C16_1 C14_1 C17_1 105.3(2) . . ?
C15_1 C14_1 C17_1 106.9(2) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C2_2 C1_2 C5_2 105.8(2) . . ?
C2_2 C1_2 C6_2 128.0(3) . . ?
C5_2 C1_2 C6_2 126.1(2) . . ?
C2_2 C1_2 Al2 72.73(16) . . ?
C5_2 C1_2 Al2 70.01(16) . . ?
C6_2 C1_2 Al2 124.95(19) . . ?
C1_2 C2_2 C3_2 111.2(2) . . ?
C1_2 C2_2 Al2 71.39(16) . . ?
C3_2 C2_2 Al2 71.80(16) . . ?
C1_2 C2_2 H2_2 124.4 . . ?
C3_2 C2_2 H2_2 124.4 . . ?
Al2 C2_2 H2_2 124.4 . . ?
C2_2 C3_2 C4_2 106.6(2) . . ?
C2_2 C3_2 C10_2 120.6(2) . . ?
C4_2 C3_2 C10_2 132.8(3) . . ?
C2_2 C3_2 Al2 71.95(16) . . ?
C4_2 C3_2 Al2 70.42(16) . . ?
C10_2 C3_2 Al2 123.06(19) . . ?
C5_2 C4_2 C3_2 105.6(2) . . ?
C5_2 C4_2 C14_2 120.0(2) . . ?
C3_2 C4_2 C14_2 134.2(2) . . ?
C5_2 C4_2 Al2 70.08(16) . . ?
C3_2 C4_2 Al2 72.27(16) . . ?
C14_2 C4_2 Al2 126.08(19) . . ?
C1_2 C5_2 C4_2 110.8(2) . . ?
C1_2 C5_2 Al2 73.32(17) . . ?
C4_2 C5_2 Al2 72.62(16) . . ?
C1_2 C5_2 H5_2 124.5 . . ?
C4_2 C5_2 H5_2 124.5 . . ?
Al2 C5_2 H5_2 124.5 . . ?
C1_2 C6_2 C8_2 110.8(2) . . ?
C1_2 C6_2 C7_2 111.0(2) . . ?
C8_2 C6_2 C7_2 107.7(2) . . ?
C1_2 C6_2 C9_2 108.6(2) . . ?
C8_2 C6_2 C9_2 109.1(2) . . ?
C7_2 C6_2 C9_2 109.5(2) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C12_2 C10_2 C13_2 110.5(2) . . ?
C12_2 C10_2 C11_2 106.0(2) . . ?
C13_2 C10_2 C11_2 106.8(2) . . ?
C12_2 C10_2 C3_2 112.1(2) . . ?
C13_2 C10_2 C3_2 111.3(2) . . ?
C11_2 C10_2 C3_2 109.9(2) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C10_2 C13_2 H13A_2 109.5 . . ?
C10_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C10_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C15_2 C14_2 C4_2 114.8(2) . . ?
C15_2 C14_2 C17_2 109.2(2) . . ?
C4_2 C14_2 C17_2 109.2(2) . . ?
C15_2 C14_2 C16_2 106.2(2) . . ?
C4_2 C14_2 C16_2 110.1(2) . . ?
C17_2 C14_2 C16_2 107.1(2) . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C14_2 C16_2 H16A_2 109.5 . . ?
C14_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C14_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C14_2 C17_2 H17A_2 109.5 . . ?
C14_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C14_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C2_3 C1_3 C5_3 110.8(3) . . ?
C2_3 C1_3 Al3 74.70(16) . . ?
C5_3 C1_3 Al3 72.27(16) . . ?
C2_3 C1_3 H1_3 124.5 . . ?
C5_3 C1_3 H1_3 124.5 . . ?
Al3 C1_3 H1_3 124.5 . . ?
C3_3 C2_3 C1_3 106.2(2) . . ?
C3_3 C2_3 C6_3 128.0(3) . . ?
C1_3 C2_3 C6_3 125.7(3) . . ?
C3_3 C2_3 Al3 72.47(16) . . ?
C1_3 C2_3 Al3 69.04(16) . . ?
C6_3 C2_3 Al3 124.9(2) . . ?
C2_3 C3_3 C4_3 110.4(3) . . ?
C2_3 C3_3 Al3 72.01(17) . . ?
C4_3 C3_3 Al3 70.14(16) . . ?
C2_3 C3_3 H3_3 124.8 . . ?
C4_3 C3_3 H3_3 124.8 . . ?
Al3 C3_3 H3_3 124.8 . . ?
C3_3 C4_3 C5_3 106.6(2) . . ?
C3_3 C4_3 C10_3 120.9(3) . . ?
C5_3 C4_3 C10_3 132.5(3) . . ?
C3_3 C4_3 Al3 73.31(16) . . ?
C5_3 C4_3 Al3 70.79(16) . . ?
C10_3 C4_3 Al3 119.82(18) . . ?
C1_3 C5_3 C4_3 105.9(2) . . ?
C1_3 C5_3 C14_3 119.7(3) . . ?
C4_3 C5_3 C14_3 133.8(2) . . ?
C1_3 C5_3 Al3 70.44(16) . . ?
C4_3 C5_3 Al3 71.77(15) . . ?
C14_3 C5_3 Al3 128.86(19) . . ?
C2_3 C6_3 C8_3 110.0(2) . . ?
C2_3 C6_3 C9_3 110.6(2) . . ?
C8_3 C6_3 C9_3 109.0(3) . . ?
C2_3 C6_3 C7_3 108.8(2) . . ?
C8_3 C6_3 C7_3 108.9(3) . . ?
C9_3 C6_3 C7_3 109.5(3) . . ?
C6_3 C7_3 H7A_3 109.5 . . ?
C6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C6_3 C8_3 H8A_3 109.5 . . ?
C6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C13_3 C10_3 C12_3 105.6(2) . . ?
C13_3 C10_3 C11_3 111.4(2) . . ?
C12_3 C10_3 C11_3 106.3(2) . . ?
C13_3 C10_3 C4_3 112.2(2) . . ?
C12_3 C10_3 C4_3 110.1(2) . . ?
C11_3 C10_3 C4_3 110.9(2) . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C10_3 C13_3 H13A_3 109.5 . . ?
C10_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C10_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C15_3 C14_3 C17_3 107.8(2) . . ?
C15_3 C14_3 C5_3 110.9(2) . . ?
C17_3 C14_3 C5_3 107.5(2) . . ?
C15_3 C14_3 C16_3 105.4(2) . . ?
C17_3 C14_3 C16_3 110.0(2) . . ?
C5_3 C14_3 C16_3 115.1(2) . . ?
C14_3 C15_3 H15A_3 109.5 . . ?
C14_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C14_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C14_3 C16_3 H16A_3 109.5 . . ?
C14_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C14_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C14_3 C17_3 H17A_3 109.5 . . ?
C14_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C14_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Al1 O1 Al2 -16.50(18) . . . . ?
C5_1 Al1 O1 Al2 138.40(15) . . . . ?
C1_1 Al1 O1 Al2 117.98(16) . . . . ?
C4_1 Al1 O1 Al2 175.70(15) . . . . ?
C2_1 Al1 O1 Al2 167.2(2) . . . . ?
C3_1 Al1 O1 Al2 -159.24(13) . . . . ?
Al1 O1 Al2 O2 12.93(18) . . . . ?
Al1 O1 Al2 C5_2 -130.35(17) . . . . ?
Al1 O1 Al2 C4_2 160.55(15) . . . . ?
Al1 O1 Al2 C1_2 -131.89(15) . . . . ?
Al1 O1 Al2 C3_2 162.67(14) . . . . ?
Al1 O1 Al2 C2_2 -164.55(15) . . . . ?
O1 Al2 O2 Al3 -5.93(18) . . . . ?
C5_2 Al2 O2 Al3 153.78(15) . . . . ?
C4_2 Al2 O2 Al3 -168.43(14) . . . . ?
C1_2 Al2 O2 Al3 129.71(15) . . . . ?
C3_2 Al2 O2 Al3 -146.68(14) . . . . ?
C2_2 Al2 O2 Al3 167.3(2) . . . . ?
Al2 O2 Al3 O3 4.12(18) . . . . ?
Al2 O2 Al3 C1_3 -138.05(16) . . . . ?
Al2 O2 Al3 C5_3 157.19(16) . . . . ?
Al2 O2 Al3 C4_3 150.78(14) . . . . ?
Al2 O2 Al3 C2_3 -144.80(15) . . . . ?
Al2 O2 Al3 C3_3 -178.26(15) . . . . ?
O1 Al1 O3 Al3 14.04(17) . . . . ?
C5_1 Al1 O3 Al3 -125.01(17) . . . . ?
C1_1 Al1 O3 Al3 -132.99(15) . . . . ?
C4_1 Al1 O3 Al3 168.77(16) . . . . ?
C2_1 Al1 O3 Al3 -167.38(14) . . . . ?
C3_1 Al1 O3 Al3 161.76(13) . . . . ?
O2 Al3 O3 Al1 -8.68(18) . . . . ?
C1_3 Al3 O3 Al1 147.34(14) . . . . ?
C5_3 Al3 O3 Al1 -174.99(14) . . . . ?
C4_3 Al3 O3 Al1 -148.79(14) . . . . ?
C2_3 Al3 O3 Al1 126.71(16) . . . . ?
C3_3 Al3 O3 Al1 178.0(2) . . . . ?
C5_1 C1_1 C2_1 C3_1 1.2(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 179.4(3) . . . . ?
Al1 C1_1 C2_1 C3_1 -61.6(2) . . . . ?
C5_1 C1_1 C2_1 Al1 62.80(19) . . . . ?
C6_1 C1_1 C2_1 Al1 -119.0(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.7(3) . . . . ?
Al1 C2_1 C3_1 C4_1 -62.90(19) . . . . ?
C1_1 C2_1 C3_1 C10_1 179.2(2) . . . . ?
Al1 C2_1 C3_1 C10_1 118.1(3) . . . . ?
C1_1 C2_1 C3_1 Al1 61.2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.6(3) . . . . ?
C10_1 C3_1 C4_1 C5_1 -179.6(3) . . . . ?
Al1 C3_1 C4_1 C5_1 -61.53(19) . . . . ?
C2_1 C3_1 C4_1 C14_1 -172.2(3) . . . . ?
C10_1 C3_1 C4_1 C14_1 6.6(5) . . . . ?
Al1 C3_1 C4_1 C14_1 124.7(3) . . . . ?
C2_1 C3_1 C4_1 Al1 63.09(19) . . . . ?
C10_1 C3_1 C4_1 Al1 -118.0(3) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.2(3) . . . . ?
C6_1 C1_1 C5_1 C4_1 -178.4(3) . . . . ?
Al1 C1_1 C5_1 C4_1 64.0(2) . . . . ?
C2_1 C1_1 C5_1 Al1 -64.2(2) . . . . ?
C6_1 C1_1 C5_1 Al1 117.6(3) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.9(3) . . . . ?
C14_1 C4_1 C5_1 C1_1 174.0(2) . . . . ?
Al1 C4_1 C5_1 C1_1 -63.8(2) . . . . ?
C3_1 C4_1 C5_1 Al1 62.90(19) . . . . ?
C14_1 C4_1 C5_1 Al1 -122.2(3) . . . . ?
C5_1 C1_1 C6_1 C7_1 -161.4(3) . . . . ?
C2_1 C1_1 C6_1 C7_1 20.7(4) . . . . ?
Al1 C1_1 C6_1 C7_1 -72.1(3) . . . . ?
C5_1 C1_1 C6_1 C9_1 -40.9(4) . . . . ?
C2_1 C1_1 C6_1 C9_1 141.2(3) . . . . ?
Al1 C1_1 C6_1 C9_1 48.4(3) . . . . ?
C5_1 C1_1 C6_1 C8_1 78.7(3) . . . . ?
C2_1 C1_1 C6_1 C8_1 -99.2(3) . . . . ?
Al1 C1_1 C6_1 C8_1 167.99(18) . . . . ?
C2_1 C3_1 C10_1 C12_1 125.2(3) . . . . ?
C4_1 C3_1 C10_1 C12_1 -53.5(4) . . . . ?
Al1 C3_1 C10_1 C12_1 -148.1(2) . . . . ?
C2_1 C3_1 C10_1 C13_1 -109.8(3) . . . . ?
C4_1 C3_1 C10_1 C13_1 71.4(4) . . . . ?
Al1 C3_1 C10_1 C13_1 -23.1(3) . . . . ?
C2_1 C3_1 C10_1 C11_1 7.8(4) . . . . ?
C4_1 C3_1 C10_1 C11_1 -170.9(3) . . . . ?
Al1 C3_1 C10_1 C11_1 94.5(3) . . . . ?
C5_1 C4_1 C14_1 C16_1 144.8(3) . . . . ?
C3_1 C4_1 C14_1 C16_1 -42.0(4) . . . . ?
Al1 C4_1 C14_1 C16_1 58.7(3) . . . . ?
C5_1 C4_1 C14_1 C15_1 -90.8(3) . . . . ?
C3_1 C4_1 C14_1 C15_1 82.3(4) . . . . ?
Al1 C4_1 C14_1 C15_1 -176.96(18) . . . . ?
C5_1 C4_1 C14_1 C17_1 25.8(4) . . . . ?
C3_1 C4_1 C14_1 C17_1 -161.1(3) . . . . ?
Al1 C4_1 C14_1 C17_1 -60.4(3) . . . . ?
C5_2 C1_2 C2_2 C3_2 1.6(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 177.7(3) . . . . ?
Al2 C1_2 C2_2 C3_2 -61.1(2) . . . . ?
C5_2 C1_2 C2_2 Al2 62.63(19) . . . . ?
C6_2 C1_2 C2_2 Al2 -121.2(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.5(3) . . . . ?
Al2 C2_2 C3_2 C4_2 -62.30(19) . . . . ?
C1_2 C2_2 C3_2 C10_2 179.1(2) . . . . ?
Al2 C2_2 C3_2 C10_2 118.3(2) . . . . ?
C1_2 C2_2 C3_2 Al2 60.8(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.8(3) . . . . ?
C10_2 C3_2 C4_2 C5_2 -179.9(3) . . . . ?
Al2 C3_2 C4_2 C5_2 -62.54(18) . . . . ?
C2_2 C3_2 C4_2 C14_2 -173.2(3) . . . . ?
C10_2 C3_2 C4_2 C14_2 6.1(5) . . . . ?
Al2 C3_2 C4_2 C14_2 123.4(3) . . . . ?
C2_2 C3_2 C4_2 Al2 63.32(19) . . . . ?
C10_2 C3_2 C4_2 Al2 -117.4(3) . . . . ?
C2_2 C1_2 C5_2 C4_2 -1.1(3) . . . . ?
C6_2 C1_2 C5_2 C4_2 -177.3(2) . . . . ?
Al2 C1_2 C5_2 C4_2 63.4(2) . . . . ?
C2_2 C1_2 C5_2 Al2 -64.48(19) . . . . ?
C6_2 C1_2 C5_2 Al2 119.3(3) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.2(3) . . . . ?
C14_2 C4_2 C5_2 C1_2 175.2(2) . . . . ?
Al2 C4_2 C5_2 C1_2 -63.9(2) . . . . ?
C3_2 C4_2 C5_2 Al2 64.03(19) . . . . ?
C14_2 C4_2 C5_2 Al2 -120.9(2) . . . . ?
C2_2 C1_2 C6_2 C8_2 25.2(4) . . . . ?
C5_2 C1_2 C6_2 C8_2 -159.4(3) . . . . ?
Al2 C1_2 C6_2 C8_2 -69.8(3) . . . . ?
C2_2 C1_2 C6_2 C7_2 144.9(3) . . . . ?
C5_2 C1_2 C6_2 C7_2 -39.7(4) . . . . ?
Al2 C1_2 C6_2 C7_2 49.9(3) . . . . ?
C2_2 C1_2 C6_2 C9_2 -94.6(3) . . . . ?
C5_2 C1_2 C6_2 C9_2 80.8(3) . . . . ?
Al2 C1_2 C6_2 C9_2 170.41(19) . . . . ?
C2_2 C3_2 C10_2 C12_2 126.4(3) . . . . ?
C4_2 C3_2 C10_2 C12_2 -52.8(4) . . . . ?
Al2 C3_2 C10_2 C12_2 -146.1(2) . . . . ?
C2_2 C3_2 C10_2 C13_2 -109.3(3) . . . . ?
C4_2 C3_2 C10_2 C13_2 71.4(4) . . . . ?
Al2 C3_2 C10_2 C13_2 -21.9(3) . . . . ?
C2_2 C3_2 C10_2 C11_2 8.8(4) . . . . ?
C4_2 C3_2 C10_2 C11_2 -170.5(3) . . . . ?
Al2 C3_2 C10_2 C11_2 96.2(3) . . . . ?
C5_2 C4_2 C14_2 C15_2 144.2(3) . . . . ?
C3_2 C4_2 C14_2 C15_2 -42.5(4) . . . . ?
Al2 C4_2 C14_2 C15_2 58.0(3) . . . . ?
C5_2 C4_2 C14_2 C17_2 -92.9(3) . . . . ?
C3_2 C4_2 C14_2 C17_2 80.5(4) . . . . ?
Al2 C4_2 C14_2 C17_2 -179.03(18) . . . . ?
C5_2 C4_2 C14_2 C16_2 24.5(3) . . . . ?
C3_2 C4_2 C14_2 C16_2 -162.2(3) . . . . ?
Al2 C4_2 C14_2 C16_2 -61.7(3) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.4(3) . . . . ?
Al3 C1_3 C2_3 C3_3 -63.43(19) . . . . ?
C5_3 C1_3 C2_3 C6_3 -177.6(3) . . . . ?
Al3 C1_3 C2_3 C6_3 118.6(3) . . . . ?
C5_3 C1_3 C2_3 Al3 63.8(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.3(3) . . . . ?
C6_3 C2_3 C3_3 C4_3 179.2(3) . . . . ?
Al3 C2_3 C3_3 C4_3 -59.9(2) . . . . ?
C1_3 C2_3 C3_3 Al3 61.15(19) . . . . ?
C6_3 C2_3 C3_3 Al3 -121.0(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2.4(3) . . . . ?
Al3 C3_3 C4_3 C5_3 -63.41(19) . . . . ?
C2_3 C3_3 C4_3 C10_3 176.2(2) . . . . ?
Al3 C3_3 C4_3 C10_3 115.2(2) . . . . ?
C2_3 C3_3 C4_3 Al3 61.0(2) . . . . ?
C2_3 C1_3 C5_3 C4_3 -1.8(3) . . . . ?
Al3 C1_3 C5_3 C4_3 63.47(18) . . . . ?
C2_3 C1_3 C5_3 C14_3 170.4(2) . . . . ?
Al3 C1_3 C5_3 C14_3 -124.3(2) . . . . ?
C2_3 C1_3 C5_3 Al3 -65.3(2) . . . . ?
C3_3 C4_3 C5_3 C1_3 2.5(3) . . . . ?
C10_3 C4_3 C5_3 C1_3 -175.8(3) . . . . ?
Al3 C4_3 C5_3 C1_3 -62.58(19) . . . . ?
C3_3 C4_3 C5_3 C14_3 -168.1(3) . . . . ?
C10_3 C4_3 C5_3 C14_3 13.5(5) . . . . ?
Al3 C4_3 C5_3 C14_3 126.8(3) . . . . ?
C3_3 C4_3 C5_3 Al3 65.11(19) . . . . ?
C10_3 C4_3 C5_3 Al3 -113.3(3) . . . . ?
C3_3 C2_3 C6_3 C8_3 130.6(3) . . . . ?
C1_3 C2_3 C6_3 C8_3 -51.9(4) . . . . ?
Al3 C2_3 C6_3 C8_3 36.1(3) . . . . ?
C3_3 C2_3 C6_3 C9_3 10.2(4) . . . . ?
C1_3 C2_3 C6_3 C9_3 -172.3(3) . . . . ?
Al3 C2_3 C6_3 C9_3 -84.3(3) . . . . ?
C3_3 C2_3 C6_3 C7_3 -110.1(3) . . . . ?
C1_3 C2_3 C6_3 C7_3 67.4(4) . . . . ?
Al3 C2_3 C6_3 C7_3 155.3(2) . . . . ?
C3_3 C4_3 C10_3 C13_3 123.6(3) . . . . ?
C5_3 C4_3 C10_3 C13_3 -58.2(4) . . . . ?
Al3 C4_3 C10_3 C13_3 -148.9(2) . . . . ?
C3_3 C4_3 C10_3 C12_3 6.3(4) . . . . ?
C5_3 C4_3 C10_3 C12_3 -175.5(3) . . . . ?
Al3 C4_3 C10_3 C12_3 93.8(3) . . . . ?
C3_3 C4_3 C10_3 C11_3 -111.1(3) . . . . ?
C5_3 C4_3 C10_3 C11_3 67.1(4) . . . . ?
Al3 C4_3 C10_3 C11_3 -23.6(3) . . . . ?
C1_3 C5_3 C14_3 C15_3 24.6(4) . . . . ?
C4_3 C5_3 C14_3 C15_3 -165.8(3) . . . . ?
Al3 C5_3 C14_3 C15_3 -63.4(3) . . . . ?
C1_3 C5_3 C14_3 C17_3 -93.0(3) . . . . ?
C4_3 C5_3 C14_3 C17_3 76.6(4) . . . . ?
Al3 C5_3 C14_3 C17_3 179.00(19) . . . . ?
C1_3 C5_3 C14_3 C16_3 144.1(3) . . . . ?
C4_3 C5_3 C14_3 C16_3 -46.3(4) . . . . ?
Al3 C5_3 C14_3 C16_3 56.1(3) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1878109'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H38 Al2 Cl2'
_chemical_formula_sum            'C21 H38 Al2 Cl2'
_chemical_formula_weight         415.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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'

_cell_length_a                   9.8915(4)
_cell_length_b                   21.5331(9)
_cell_length_c                   11.5146(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.4570(10)
_cell_angle_gamma                90
_cell_volume                     2452.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9685
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.90


_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    1.125
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6903
_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 -1.00 2.00 0.0830
1.00 1.00 -2.00 0.0980
-2.00 0.00 1.00 0.1040
2.00 0.00 -1.00 0.0880
1.00 -2.00 2.00 0.0770
1.00 1.00 -1.00 0.1040
0.00 -1.00 1.00 0.0760
2.00 1.00 -1.00 0.0970
-2.00 -2.00 1.00 0.0980
2.00 2.00 -1.00 0.1030
-1.00 -2.00 1.00 0.1010
2.00 1.00 0.00 0.1040
0.00 -2.00 1.00 0.0810
-1.00 -1.00 0.00 0.1350
-1.00 -2.00 0.00 0.1400
-1.00 2.00 -1.00 0.1120
1.00 -2.00 1.00 0.0810
-1.00 -2.00 -1.00 0.1580
1.00 2.00 1.00 0.1530
1.00 -2.00 0.00 0.0770
-1.00 2.00 0.00 0.1150
1.00 -1.00 -2.00 0.0820
-1.00 1.00 2.00 0.0830
0.00 1.00 0.00 0.1010
0.00 -1.00 0.00 0.1160

_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            26012
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9603
_reflns_number_gt                8633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.987
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refined as a 2-component twin.The 
structure was refined using TWIN keyword 
(matrix: twin -1 0 -0.014 0 -1 0 0 0 1

).
 The BASF parameter was refined to 0°.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.24(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9603
_refine_ls_number_parameters     476
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.45558(10) 0.54135(4) 0.92184(8) 0.0204(2) Uani 1 1 d . . . . .
Al1 Al 0.47932(11) 0.36877(5) 0.86692(10) 0.0152(2) Uani 1 1 d . . . . .
Cl2 Cl 0.23252(9) 0.44378(5) 1.07762(10) 0.0275(2) Uani 1 1 d . . . . .
Al2 Al 0.43714(11) 0.45610(5) 1.02094(10) 0.0151(2) Uani 1 1 d . . . . .
Cl3 Cl 0.05282(9) 0.72107(4) 0.27568(9) 0.0222(2) Uani 1 1 d . . . . .
Al3 Al 0.08397(10) 0.67942(5) 0.59697(10) 0.0154(2) Uani 1 1 d . . . . .
Al4 Al -0.02191(10) 0.65099(5) 0.39468(9) 0.0142(2) Uani 1 1 d . . . . .
Cl4 Cl -0.23722(9) 0.66227(4) 0.41355(9) 0.0255(2) Uani 1 1 d . . . . .
C1_1 C 0.5201(3) 0.27275(15) 0.8114(3) 0.0138(7) Uani 1 1 d . . . . .
C2_1 C 0.4041(4) 0.29609(16) 0.7525(3) 0.0150(7) Uani 1 1 d . . . . .
H2_1 H 0.311698 0.277381 0.756722 0.018 Uiso 1 1 calc R U . . .
C3_1 C 0.4389(4) 0.34876(16) 0.6823(3) 0.0145(7) Uani 1 1 d . . . . .
C4_1 C 0.5828(4) 0.35898(16) 0.7001(3) 0.0151(7) Uani 1 1 d . . . . .
C5_1 C 0.6284(3) 0.31187(16) 0.7785(3) 0.0154(7) Uani 1 1 d . . . . .
H5_1 H 0.724235 0.306515 0.804792 0.019 Uiso 1 1 calc R U . . .
C6_1 C 0.5285(3) 0.21490(16) 0.8871(3) 0.0156(7) Uani 1 1 d . . . . .
C7_1 C 0.3930(4) 0.2007(2) 0.9423(4) 0.0323(11) Uani 1 1 d . . . . .
H7A_1 H 0.400669 0.162765 0.989081 0.049 Uiso 1 1 calc R U . . .
H7AB_1 H 0.324563 0.194628 0.881361 0.049 Uiso 1 1 calc R U . . .
H7AC_1 H 0.366367 0.235373 0.992196 0.049 Uiso 1 1 calc R U . . .
C8_1 C 0.6374(4) 0.22255(19) 0.9822(4) 0.0253(9) Uani 1 1 d . . . . .
H8A_1 H 0.640747 0.184980 1.030180 0.038 Uiso 1 1 calc R U . . .
H8AB_1 H 0.615145 0.258362 1.030995 0.038 Uiso 1 1 calc R U . . .
H8AC_1 H 0.725573 0.229187 0.946070 0.038 Uiso 1 1 calc R U . . .
C9_1 C 0.5703(4) 0.16080(17) 0.8084(4) 0.0247(9) Uani 1 1 d . . . . .
H9A_1 H 0.579903 0.122952 0.854969 0.037 Uiso 1 1 calc R U . . .
H9AB_1 H 0.656675 0.170512 0.771490 0.037 Uiso 1 1 calc R U . . .
H9AC_1 H 0.500844 0.154374 0.748355 0.037 Uiso 1 1 calc R U . . .
C10_1 C 0.3291(4) 0.38207(16) 0.6083(3) 0.0193(8) Uani 1 1 d . . . . .
C11_1 C 0.1965(4) 0.3439(2) 0.6096(4) 0.0281(10) Uani 1 1 d . . . . .
H11A_1 H 0.129720 0.363496 0.558010 0.042 Uiso 1 1 calc R U . . .
H11B_1 H 0.161185 0.342560 0.688812 0.042 Uiso 1 1 calc R U . . .
H11C_1 H 0.214676 0.301577 0.582731 0.042 Uiso 1 1 calc R U . . .
C12_1 C 0.2925(4) 0.44637(18) 0.6575(4) 0.0255(9) Uani 1 1 d . . . . .
H12A_1 H 0.222372 0.465449 0.608622 0.038 Uiso 1 1 calc R U . . .
H12B_1 H 0.373098 0.472861 0.658238 0.038 Uiso 1 1 calc R U . . .
H12C_1 H 0.258861 0.441720 0.736796 0.038 Uiso 1 1 calc R U . . .
C13_1 C 0.3722(5) 0.38616(19) 0.4811(4) 0.0286(10) Uani 1 1 d . . . . .
H13A_1 H 0.298250 0.403757 0.434501 0.043 Uiso 1 1 calc R U . . .
H13B_1 H 0.393858 0.344513 0.452368 0.043 Uiso 1 1 calc R U . . .
H13C_1 H 0.452142 0.412819 0.474968 0.043 Uiso 1 1 calc R U . . .
C14_1 C 0.6865(4) 0.40494(17) 0.6483(3) 0.0192(8) Uani 1 1 d . . . . .
C15_1 C 0.6330(4) 0.47088(17) 0.6307(4) 0.0251(9) Uani 1 1 d . . . . .
H15A_1 H 0.706170 0.497657 0.603252 0.038 Uiso 1 1 calc R U . . .
H15B_1 H 0.598855 0.486900 0.704563 0.038 Uiso 1 1 calc R U . . .
H15C_1 H 0.559576 0.470350 0.573069 0.038 Uiso 1 1 calc R U . . .
C16_1 C 0.7366(4) 0.37772(18) 0.5330(4) 0.0265(9) Uani 1 1 d . . . . .
H16A_1 H 0.805586 0.405122 0.500190 0.040 Uiso 1 1 calc R U . . .
H16B_1 H 0.660508 0.374170 0.478345 0.040 Uiso 1 1 calc R U . . .
H16C_1 H 0.775605 0.336522 0.546842 0.040 Uiso 1 1 calc R U . . .
C17_1 C 0.8106(4) 0.41101(19) 0.7298(4) 0.0270(9) Uani 1 1 d . . . . .
H17A_1 H 0.873751 0.441446 0.697704 0.041 Uiso 1 1 calc R U . . .
H17B_1 H 0.855645 0.370631 0.736779 0.041 Uiso 1 1 calc R U . . .
H17C_1 H 0.781091 0.424793 0.806663 0.041 Uiso 1 1 calc R U . . .
C1_2 C 0.5769(4) 0.44624(17) 1.1427(3) 0.0206(8) Uani 1 1 d . . . . .
C2_2 C 0.7180(4) 0.4502(2) 1.0878(4) 0.0296(10) Uani 1 1 d . . . . .
H2A_2 H 0.787288 0.444207 1.148080 0.044 Uiso 1 1 calc R U . . .
H2AB_2 H 0.729652 0.491124 1.051940 0.044 Uiso 1 1 calc R U . . .
H2AC_2 H 0.726896 0.417878 1.028499 0.044 Uiso 1 1 calc R U . . .
C3_2 C 0.5604(5) 0.38251(18) 1.2003(4) 0.0283(9) Uani 1 1 d . . . . .
H3A_2 H 0.629065 0.377500 1.261383 0.042 Uiso 1 1 calc R U . . .
H3AB_2 H 0.571404 0.349821 1.141893 0.042 Uiso 1 1 calc R U . . .
H3AC_2 H 0.470172 0.379478 1.234357 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.5639(5) 0.4966(2) 1.2365(4) 0.0315(11) Uani 1 1 d . . . . .
H4A_2 H 0.630308 0.488966 1.298437 0.047 Uiso 1 1 calc R U . . .
H4AB_2 H 0.472596 0.495532 1.268866 0.047 Uiso 1 1 calc R U . . .
H4AC_2 H 0.580433 0.537483 1.201924 0.047 Uiso 1 1 calc R U . . .
C1_3 C 0.2072(3) 0.74209(16) 0.6993(3) 0.0138(7) Uani 1 1 d . . . . .
H1_3 H 0.237407 0.784036 0.672805 0.017 Uiso 1 1 calc R U . . .
C2_3 C 0.2821(3) 0.68663(16) 0.6843(3) 0.0122(7) Uani 1 1 d . . . . .
C3_3 C 0.2045(3) 0.63911(16) 0.7377(3) 0.0138(7) Uani 1 1 d . . . . .
H3_3 H 0.231995 0.594480 0.742222 0.017 Uiso 1 1 calc R U . . .
C4_3 C 0.0836(3) 0.66391(16) 0.7862(3) 0.0139(7) Uani 1 1 d . . . . .
C5_3 C 0.0844(3) 0.73044(16) 0.7619(3) 0.0141(7) Uani 1 1 d . . . . .
C6_3 C 0.4180(3) 0.68098(16) 0.6235(3) 0.0142(7) Uani 1 1 d . . . . .
C7_3 C 0.4102(4) 0.71187(19) 0.5043(3) 0.0262(9) Uani 1 1 d . . . . .
H7A_3 H 0.498632 0.709286 0.466740 0.039 Uiso 1 1 calc R U . . .
H7AB_3 H 0.384705 0.755564 0.513383 0.039 Uiso 1 1 calc R U . . .
H7AC_3 H 0.342427 0.690591 0.456223 0.039 Uiso 1 1 calc R U . . .
C8_3 C 0.5237(4) 0.7144(2) 0.6986(4) 0.0288(10) Uani 1 1 d . . . . .
H8A_3 H 0.612316 0.711436 0.661585 0.043 Uiso 1 1 calc R U . . .
H8AB_3 H 0.527924 0.694896 0.775480 0.043 Uiso 1 1 calc R U . . .
H8AC_3 H 0.498462 0.758150 0.706844 0.043 Uiso 1 1 calc R U . . .
C9_3 C 0.4586(4) 0.61311(17) 0.6099(4) 0.0223(9) Uani 1 1 d . . . . .
H9A_3 H 0.547934 0.610699 0.574079 0.033 Uiso 1 1 calc R U . . .
H9AB_3 H 0.392147 0.591787 0.560490 0.033 Uiso 1 1 calc R U . . .
H9AC_3 H 0.461676 0.593213 0.686433 0.033 Uiso 1 1 calc R U . . .
C10_3 C -0.0178(4) 0.62145(17) 0.8497(4) 0.0191(8) Uani 1 1 d . . . . .
C11_3 C 0.0462(4) 0.55694(18) 0.8704(4) 0.0301(10) Uani 1 1 d . . . . .
H11A_3 H -0.015556 0.531259 0.916023 0.045 Uiso 1 1 calc R U . . .
H11B_3 H 0.131884 0.561777 0.912792 0.045 Uiso 1 1 calc R U . . .
H11C_3 H 0.063009 0.536854 0.795515 0.045 Uiso 1 1 calc R U . . .
C12_3 C -0.0522(4) 0.6472(2) 0.9695(4) 0.0259(9) Uani 1 1 d . . . . .
H12A_3 H -0.112614 0.618264 1.009323 0.039 Uiso 1 1 calc R U . . .
H12B_3 H -0.097062 0.687512 0.960772 0.039 Uiso 1 1 calc R U . . .
H12C_3 H 0.031104 0.652301 1.015121 0.039 Uiso 1 1 calc R U . . .
C13_3 C -0.1470(4) 0.61053(19) 0.7765(4) 0.0262(9) Uani 1 1 d . . . . .
H13A_3 H -0.209097 0.583737 0.819571 0.039 Uiso 1 1 calc R U . . .
H13B_3 H -0.123056 0.590473 0.703136 0.039 Uiso 1 1 calc R U . . .
H13C_3 H -0.190911 0.650448 0.760460 0.039 Uiso 1 1 calc R U . . .
C14_3 C -0.0071(4) 0.78533(17) 0.7959(3) 0.0158(7) Uani 1 1 d . . . . .
C15_3 C 0.0306(4) 0.80542(18) 0.9199(3) 0.0241(9) Uani 1 1 d . . . . .
H15A_3 H -0.022388 0.842075 0.941237 0.036 Uiso 1 1 calc R U . . .
H15B_3 H 0.127170 0.815530 0.923637 0.036 Uiso 1 1 calc R U . . .
H15C_3 H 0.011237 0.771488 0.973980 0.036 Uiso 1 1 calc R U . . .
C16_3 C -0.1588(4) 0.77173(17) 0.7848(4) 0.0222(9) Uani 1 1 d . . . . .
H16A_3 H -0.210140 0.809531 0.801758 0.033 Uiso 1 1 calc R U . . .
H16B_3 H -0.183621 0.739102 0.840023 0.033 Uiso 1 1 calc R U . . .
H16C_3 H -0.179499 0.757855 0.705612 0.033 Uiso 1 1 calc R U . . .
C17_3 C 0.0185(4) 0.84111(17) 0.7149(4) 0.0210(8) Uani 1 1 d . . . . .
H17A_3 H -0.041639 0.875390 0.735975 0.031 Uiso 1 1 calc R U . . .
H17B_3 H 0.000761 0.828810 0.634275 0.031 Uiso 1 1 calc R U . . .
H17C_3 H 0.112800 0.854546 0.723005 0.031 Uiso 1 1 calc R U . . .
C1_4 C 0.0296(4) 0.56444(17) 0.3595(3) 0.0169(8) Uani 1 1 d . . . . .
C2_4 C -0.0366(5) 0.52036(19) 0.4455(4) 0.0377(12) Uani 1 1 d . . . . .
H2A_4 H -0.013655 0.477420 0.425391 0.056 Uiso 1 1 calc R U . . .
H2AB_4 H -0.134900 0.525717 0.442206 0.056 Uiso 1 1 calc R U . . .
H2AC_4 H -0.003702 0.529568 0.524116 0.056 Uiso 1 1 calc R U . . .
C3_4 C 0.1822(4) 0.55422(19) 0.3649(4) 0.0288(10) Uani 1 1 d . . . . .
H3A_4 H 0.202775 0.511276 0.343103 0.043 Uiso 1 1 calc R U . . .
H3AB_4 H 0.215038 0.562111 0.444023 0.043 Uiso 1 1 calc R U . . .
H3AC_4 H 0.226705 0.582717 0.310946 0.043 Uiso 1 1 calc R U . . .
C4_4 C -0.0196(5) 0.5486(2) 0.2371(4) 0.0383(12) Uani 1 1 d . . . . .
H4A_4 H -0.001076 0.504747 0.220798 0.057 Uiso 1 1 calc R U . . .
H4AB_4 H 0.027748 0.574627 0.180674 0.057 Uiso 1 1 calc R U . . .
H4AC_4 H -0.117092 0.556204 0.231150 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al2 2.1699(14) . ?
Al1 C2_1 2.174(4) . ?
Al1 C5_1 2.176(4) . ?
Al1 C4_1 2.194(4) . ?
Al1 C1_1 2.202(3) . ?
Al1 C3_1 2.203(4) . ?
Al1 Al2 2.6206(15) . ?
Cl2 Al2 2.1480(14) . ?
Al2 C1_2 1.973(4) . ?
Cl3 Al4 2.1719(14) . ?
Al3 C1_3 2.162(3) . ?
Al3 C3_3 2.184(4) . ?
Al3 C5_3 2.194(4) . ?
Al3 C2_3 2.201(3) . ?
Al3 C4_3 2.204(4) . ?
Al3 Al4 2.6189(15) . ?
Al4 C1_4 1.975(4) . ?
Al4 Cl4 2.1562(13) . ?
C1_1 C5_1 1.417(5) . ?
C1_1 C2_1 1.421(5) . ?
C1_1 C6_1 1.522(5) . ?
C2_1 C3_1 1.436(5) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.453(5) . ?
C3_1 C10_1 1.550(5) . ?
C4_1 C5_1 1.428(5) . ?
C4_1 C14_1 1.548(5) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C7_1 1.520(5) . ?
C6_1 C9_1 1.535(5) . ?
C6_1 C8_1 1.539(5) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7AB_1 0.9800 . ?
C7_1 H7AC_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8AB_1 0.9800 . ?
C8_1 H8AC_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9AB_1 0.9800 . ?
C9_1 H9AC_1 0.9800 . ?
C10_1 C13_1 1.531(6) . ?
C10_1 C12_1 1.540(5) . ?
C10_1 C11_1 1.548(5) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.528(5) . ?
C14_1 C16_1 1.538(5) . ?
C14_1 C17_1 1.544(6) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 C3_2 1.533(5) . ?
C1_2 C4_2 1.537(5) . ?
C1_2 C2_2 1.539(6) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2AB_2 0.9800 . ?
C2_2 H2AC_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3AB_2 0.9800 . ?
C3_2 H3AC_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4AB_2 0.9800 . ?
C4_2 H4AC_2 0.9800 . ?
C1_3 C2_3 1.417(5) . ?
C1_3 C5_3 1.439(5) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.422(5) . ?
C2_3 C6_3 1.525(5) . ?
C3_3 C4_3 1.428(5) . ?
C3_3 H3_3 1.0000 . ?
C4_3 C5_3 1.460(5) . ?
C4_3 C10_3 1.546(5) . ?
C5_3 C14_3 1.542(5) . ?
C6_3 C9_3 1.524(5) . ?
C6_3 C7_3 1.527(5) . ?
C6_3 C8_3 1.531(5) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7AB_3 0.9800 . ?
C7_3 H7AC_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8AB_3 0.9800 . ?
C8_3 H8AC_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9AB_3 0.9800 . ?
C9_3 H9AC_3 0.9800 . ?
C10_3 C12_3 1.527(6) . ?
C10_3 C13_3 1.543(5) . ?
C10_3 C11_3 1.545(5) . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 C16_3 1.532(5) . ?
C14_3 C15_3 1.535(5) . ?
C14_3 C17_3 1.543(5) . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 0.9800 . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?
C1_4 C2_4 1.523(5) . ?
C1_4 C3_4 1.526(5) . ?
C1_4 C4_4 1.526(5) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2AB_4 0.9800 . ?
C2_4 H2AC_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3AB_4 0.9800 . ?
C3_4 H3AC_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4AB_4 0.9800 . ?
C4_4 H4AC_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 Al1 C5_1 62.67(13) . . ?
C2_1 Al1 C4_1 63.89(13) . . ?
C5_1 Al1 C4_1 38.15(13) . . ?
C2_1 Al1 C1_1 37.89(13) . . ?
C5_1 Al1 C1_1 37.75(13) . . ?
C4_1 Al1 C1_1 64.40(13) . . ?
C2_1 Al1 C3_1 38.30(13) . . ?
C5_1 Al1 C3_1 63.68(14) . . ?
C4_1 Al1 C3_1 38.61(13) . . ?
C1_1 Al1 C3_1 64.45(13) . . ?
C2_1 Al1 Al2 150.62(11) . . ?
C5_1 Al1 Al2 146.40(11) . . ?
C4_1 Al1 Al2 137.68(10) . . ?
C1_1 Al1 Al2 154.23(11) . . ?
C3_1 Al1 Al2 139.89(10) . . ?
C1_2 Al2 Cl2 115.32(13) . . ?
C1_2 Al2 Cl1 113.79(12) . . ?
Cl2 Al2 Cl1 110.35(6) . . ?
C1_2 Al2 Al1 106.81(12) . . ?
Cl2 Al2 Al1 105.81(5) . . ?
Cl1 Al2 Al1 103.69(6) . . ?
C1_3 Al3 C3_3 62.71(13) . . ?
C1_3 Al3 C5_3 38.57(13) . . ?
C3_3 Al3 C5_3 63.86(13) . . ?
C1_3 Al3 C2_3 37.89(13) . . ?
C3_3 Al3 C2_3 37.83(13) . . ?
C5_3 Al3 C2_3 64.76(13) . . ?
C1_3 Al3 C4_3 63.96(13) . . ?
C3_3 Al3 C4_3 37.97(13) . . ?
C5_3 Al3 C4_3 38.76(13) . . ?
C2_3 Al3 C4_3 64.38(13) . . ?
C1_3 Al3 Al4 148.28(11) . . ?
C3_3 Al3 Al4 141.18(10) . . ?
C5_3 Al3 Al4 152.25(10) . . ?
C2_3 Al3 Al4 140.46(11) . . ?
C4_3 Al3 Al4 147.13(10) . . ?
C1_4 Al4 Cl4 112.56(12) . . ?
C1_4 Al4 Cl3 115.88(12) . . ?
Cl4 Al4 Cl3 109.07(6) . . ?
C1_4 Al4 Al3 107.52(12) . . ?
Cl4 Al4 Al3 105.80(6) . . ?
Cl3 Al4 Al3 105.25(5) . . ?
C5_1 C1_1 C2_1 105.7(3) . . ?
C5_1 C1_1 C6_1 127.0(3) . . ?
C2_1 C1_1 C6_1 127.1(3) . . ?
C5_1 C1_1 Al1 70.14(19) . . ?
C2_1 C1_1 Al1 69.97(19) . . ?
C6_1 C1_1 Al1 127.7(3) . . ?
C1_1 C2_1 C3_1 110.6(3) . . ?
C1_1 C2_1 Al1 72.1(2) . . ?
C3_1 C2_1 Al1 72.0(2) . . ?
C1_1 C2_1 H2_1 124.7 . . ?
C3_1 C2_1 H2_1 124.7 . . ?
Al1 C2_1 H2_1 124.7 . . ?
C2_1 C3_1 C4_1 106.2(3) . . ?
C2_1 C3_1 C10_1 120.3(3) . . ?
C4_1 C3_1 C10_1 133.5(3) . . ?
C2_1 C3_1 Al1 69.7(2) . . ?
C4_1 C3_1 Al1 70.4(2) . . ?
C10_1 C3_1 Al1 124.1(2) . . ?
C5_1 C4_1 C3_1 106.6(3) . . ?
C5_1 C4_1 C14_1 119.4(3) . . ?
C3_1 C4_1 C14_1 133.9(3) . . ?
C5_1 C4_1 Al1 70.3(2) . . ?
C3_1 C4_1 Al1 71.0(2) . . ?
C14_1 C4_1 Al1 126.2(2) . . ?
C1_1 C5_1 C4_1 110.9(3) . . ?
C1_1 C5_1 Al1 72.1(2) . . ?
C4_1 C5_1 Al1 71.6(2) . . ?
C1_1 C5_1 H5_1 124.6 . . ?
C4_1 C5_1 H5_1 124.6 . . ?
Al1 C5_1 H5_1 124.6 . . ?
C7_1 C6_1 C1_1 111.1(3) . . ?
C7_1 C6_1 C9_1 109.6(3) . . ?
C1_1 C6_1 C9_1 107.3(3) . . ?
C7_1 C6_1 C8_1 109.8(3) . . ?
C1_1 C6_1 C8_1 110.8(3) . . ?
C9_1 C6_1 C8_1 108.2(3) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 109.5 . . ?
C6_1 C7_1 H7AC_1 109.5 . . ?
H7A_1 C7_1 H7AC_1 109.5 . . ?
H7AB_1 C7_1 H7AC_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8AB_1 109.5 . . ?
H8A_1 C8_1 H8AB_1 109.5 . . ?
C6_1 C8_1 H8AC_1 109.5 . . ?
H8A_1 C8_1 H8AC_1 109.5 . . ?
H8AB_1 C8_1 H8AC_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9AB_1 109.5 . . ?
H9A_1 C9_1 H9AB_1 109.5 . . ?
C6_1 C9_1 H9AC_1 109.5 . . ?
H9A_1 C9_1 H9AC_1 109.5 . . ?
H9AB_1 C9_1 H9AC_1 109.5 . . ?
C13_1 C10_1 C12_1 111.6(3) . . ?
C13_1 C10_1 C11_1 106.4(3) . . ?
C12_1 C10_1 C11_1 105.8(3) . . ?
C13_1 C10_1 C3_1 110.7(3) . . ?
C12_1 C10_1 C3_1 112.3(3) . . ?
C11_1 C10_1 C3_1 109.8(3) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C15_1 C14_1 C16_1 110.7(3) . . ?
C15_1 C14_1 C17_1 106.0(3) . . ?
C16_1 C14_1 C17_1 107.3(3) . . ?
C15_1 C14_1 C4_1 114.5(3) . . ?
C16_1 C14_1 C4_1 107.9(3) . . ?
C17_1 C14_1 C4_1 110.3(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 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C3_2 C1_2 C4_2 108.5(3) . . ?
C3_2 C1_2 C2_2 109.1(3) . . ?
C4_2 C1_2 C2_2 109.3(3) . . ?
C3_2 C1_2 Al2 109.1(3) . . ?
C4_2 C1_2 Al2 111.2(3) . . ?
C2_2 C1_2 Al2 109.6(3) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2AB_2 109.5 . . ?
H2A_2 C2_2 H2AB_2 109.5 . . ?
C1_2 C2_2 H2AC_2 109.5 . . ?
H2A_2 C2_2 H2AC_2 109.5 . . ?
H2AB_2 C2_2 H2AC_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3AB_2 109.5 . . ?
H3A_2 C3_2 H3AB_2 109.5 . . ?
C1_2 C3_2 H3AC_2 109.5 . . ?
H3A_2 C3_2 H3AC_2 109.5 . . ?
H3AB_2 C3_2 H3AC_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4AB_2 109.5 . . ?
H4A_2 C4_2 H4AB_2 109.5 . . ?
C1_2 C4_2 H4AC_2 109.5 . . ?
H4A_2 C4_2 H4AC_2 109.5 . . ?
H4AB_2 C4_2 H4AC_2 109.5 . . ?
C2_3 C1_3 C5_3 111.0(3) . . ?
C2_3 C1_3 Al3 72.55(19) . . ?
C5_3 C1_3 Al3 71.94(19) . . ?
C2_3 C1_3 H1_3 124.5 . . ?
C5_3 C1_3 H1_3 124.5 . . ?
Al3 C1_3 H1_3 124.5 . . ?
C1_3 C2_3 C3_3 105.6(3) . . ?
C1_3 C2_3 C6_3 126.0(3) . . ?
C3_3 C2_3 C6_3 128.4(3) . . ?
C1_3 C2_3 Al3 69.56(18) . . ?
C3_3 C2_3 Al3 70.45(19) . . ?
C6_3 C2_3 Al3 124.7(2) . . ?
C2_3 C3_3 C4_3 110.9(3) . . ?
C2_3 C3_3 Al3 71.7(2) . . ?
C4_3 C3_3 Al3 71.8(2) . . ?
C2_3 C3_3 H3_3 124.5 . . ?
C4_3 C3_3 H3_3 124.5 . . ?
Al3 C3_3 H3_3 124.5 . . ?
C3_3 C4_3 C5_3 106.6(3) . . ?
C3_3 C4_3 C10_3 120.9(3) . . ?
C5_3 C4_3 C10_3 132.5(3) . . ?
C3_3 C4_3 Al3 70.3(2) . . ?
C5_3 C4_3 Al3 70.3(2) . . ?
C10_3 C4_3 Al3 124.3(2) . . ?
C1_3 C5_3 C4_3 105.8(3) . . ?
C1_3 C5_3 C14_3 119.6(3) . . ?
C4_3 C5_3 C14_3 134.4(3) . . ?
C1_3 C5_3 Al3 69.5(2) . . ?
C4_3 C5_3 Al3 71.0(2) . . ?
C14_3 C5_3 Al3 127.3(2) . . ?
C9_3 C6_3 C2_3 110.9(3) . . ?
C9_3 C6_3 C7_3 109.7(3) . . ?
C2_3 C6_3 C7_3 109.8(3) . . ?
C9_3 C6_3 C8_3 109.2(3) . . ?
C2_3 C6_3 C8_3 107.7(3) . . ?
C7_3 C6_3 C8_3 109.4(3) . . ?
C6_3 C7_3 H7A_3 109.5 . . ?
C6_3 C7_3 H7AB_3 109.5 . . ?
H7A_3 C7_3 H7AB_3 109.5 . . ?
C6_3 C7_3 H7AC_3 109.5 . . ?
H7A_3 C7_3 H7AC_3 109.5 . . ?
H7AB_3 C7_3 H7AC_3 109.5 . . ?
C6_3 C8_3 H8A_3 109.5 . . ?
C6_3 C8_3 H8AB_3 109.5 . . ?
H8A_3 C8_3 H8AB_3 109.5 . . ?
C6_3 C8_3 H8AC_3 109.5 . . ?
H8A_3 C8_3 H8AC_3 109.5 . . ?
H8AB_3 C8_3 H8AC_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9AB_3 109.5 . . ?
H9A_3 C9_3 H9AB_3 109.5 . . ?
C6_3 C9_3 H9AC_3 109.5 . . ?
H9A_3 C9_3 H9AC_3 109.5 . . ?
H9AB_3 C9_3 H9AC_3 109.5 . . ?
C12_3 C10_3 C13_3 111.1(3) . . ?
C12_3 C10_3 C11_3 106.3(3) . . ?
C13_3 C10_3 C11_3 106.5(3) . . ?
C12_3 C10_3 C4_3 111.3(3) . . ?
C13_3 C10_3 C4_3 111.7(3) . . ?
C11_3 C10_3 C4_3 109.7(3) . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C10_3 C13_3 H13A_3 109.5 . . ?
C10_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C10_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C16_3 C14_3 C15_3 111.2(3) . . ?
C16_3 C14_3 C5_3 114.1(3) . . ?
C15_3 C14_3 C5_3 108.3(3) . . ?
C16_3 C14_3 C17_3 105.3(3) . . ?
C15_3 C14_3 C17_3 107.6(3) . . ?
C5_3 C14_3 C17_3 110.1(3) . . ?
C14_3 C15_3 H15A_3 109.5 . . ?
C14_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C14_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C14_3 C16_3 H16A_3 109.5 . . ?
C14_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C14_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C14_3 C17_3 H17A_3 109.5 . . ?
C14_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C14_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
C2_4 C1_4 C3_4 108.3(3) . . ?
C2_4 C1_4 C4_4 109.0(4) . . ?
C3_4 C1_4 C4_4 108.3(3) . . ?
C2_4 C1_4 Al4 110.0(3) . . ?
C3_4 C1_4 Al4 112.6(3) . . ?
C4_4 C1_4 Al4 108.6(3) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2AB_4 109.5 . . ?
H2A_4 C2_4 H2AB_4 109.5 . . ?
C1_4 C2_4 H2AC_4 109.5 . . ?
H2A_4 C2_4 H2AC_4 109.5 . . ?
H2AB_4 C2_4 H2AC_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3AB_4 109.5 . . ?
H3A_4 C3_4 H3AB_4 109.5 . . ?
C1_4 C3_4 H3AC_4 109.5 . . ?
H3A_4 C3_4 H3AC_4 109.5 . . ?
H3AB_4 C3_4 H3AC_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4AB_4 109.5 . . ?
H4A_4 C4_4 H4AB_4 109.5 . . ?
C1_4 C4_4 H4AC_4 109.5 . . ?
H4A_4 C4_4 H4AC_4 109.5 . . ?
H4AB_4 C4_4 H4AC_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 0.6(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -175.2(3) . . . . ?
Al1 C1_1 C2_1 C3_1 62.0(2) . . . . ?
C5_1 C1_1 C2_1 Al1 -61.4(2) . . . . ?
C6_1 C1_1 C2_1 Al1 122.7(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.9(4) . . . . ?
Al1 C2_1 C3_1 C4_1 61.3(2) . . . . ?
C1_1 C2_1 C3_1 C10_1 179.4(3) . . . . ?
Al1 C2_1 C3_1 C10_1 -118.5(3) . . . . ?
C1_1 C2_1 C3_1 Al1 -62.2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.8(4) . . . . ?
C10_1 C3_1 C4_1 C5_1 -179.5(4) . . . . ?
Al1 C3_1 C4_1 C5_1 61.6(2) . . . . ?
C2_1 C3_1 C4_1 C14_1 176.7(4) . . . . ?
C10_1 C3_1 C4_1 C14_1 -3.6(7) . . . . ?
Al1 C3_1 C4_1 C14_1 -122.4(4) . . . . ?
C2_1 C3_1 C4_1 Al1 -60.9(2) . . . . ?
C10_1 C3_1 C4_1 Al1 118.8(4) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.1(4) . . . . ?
C6_1 C1_1 C5_1 C4_1 175.7(3) . . . . ?
Al1 C1_1 C5_1 C4_1 -61.4(3) . . . . ?
C2_1 C1_1 C5_1 Al1 61.3(2) . . . . ?
C6_1 C1_1 C5_1 Al1 -122.8(4) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.4(4) . . . . ?
C14_1 C4_1 C5_1 C1_1 -177.0(3) . . . . ?
Al1 C4_1 C5_1 C1_1 61.8(3) . . . . ?
C3_1 C4_1 C5_1 Al1 -62.2(2) . . . . ?
C14_1 C4_1 C5_1 Al1 121.2(3) . . . . ?
C5_1 C1_1 C6_1 C7_1 157.2(4) . . . . ?
C2_1 C1_1 C6_1 C7_1 -27.8(5) . . . . ?
Al1 C1_1 C6_1 C7_1 64.6(4) . . . . ?
C5_1 C1_1 C6_1 C9_1 -83.0(4) . . . . ?
C2_1 C1_1 C6_1 C9_1 92.0(4) . . . . ?
Al1 C1_1 C6_1 C9_1 -175.6(3) . . . . ?
C5_1 C1_1 C6_1 C8_1 34.9(5) . . . . ?
C2_1 C1_1 C6_1 C8_1 -150.1(4) . . . . ?
Al1 C1_1 C6_1 C8_1 -57.7(4) . . . . ?
C2_1 C3_1 C10_1 C13_1 -126.1(4) . . . . ?
C4_1 C3_1 C10_1 C13_1 54.3(5) . . . . ?
Al1 C3_1 C10_1 C13_1 149.0(3) . . . . ?
C2_1 C3_1 C10_1 C12_1 108.5(4) . . . . ?
C4_1 C3_1 C10_1 C12_1 -71.2(5) . . . . ?
Al1 C3_1 C10_1 C12_1 23.6(4) . . . . ?
C2_1 C3_1 C10_1 C11_1 -8.9(5) . . . . ?
C4_1 C3_1 C10_1 C11_1 171.4(4) . . . . ?
Al1 C3_1 C10_1 C11_1 -93.8(4) . . . . ?
C5_1 C4_1 C14_1 C15_1 -144.8(4) . . . . ?
C3_1 C4_1 C14_1 C15_1 39.7(6) . . . . ?
Al1 C4_1 C14_1 C15_1 -58.7(4) . . . . ?
C5_1 C4_1 C14_1 C16_1 91.5(4) . . . . ?
C3_1 C4_1 C14_1 C16_1 -84.0(5) . . . . ?
Al1 C4_1 C14_1 C16_1 177.6(3) . . . . ?
C5_1 C4_1 C14_1 C17_1 -25.4(5) . . . . ?
C3_1 C4_1 C14_1 C17_1 159.1(4) . . . . ?
Al1 C4_1 C14_1 C17_1 60.7(4) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.4(4) . . . . ?
Al3 C1_3 C2_3 C3_3 -61.6(2) . . . . ?
C5_3 C1_3 C2_3 C6_3 -179.2(3) . . . . ?
Al3 C1_3 C2_3 C6_3 118.7(3) . . . . ?
C5_3 C1_3 C2_3 Al3 62.0(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.4(4) . . . . ?
C6_3 C2_3 C3_3 C4_3 179.3(3) . . . . ?
Al3 C2_3 C3_3 C4_3 -61.4(3) . . . . ?
C1_3 C2_3 C3_3 Al3 61.0(2) . . . . ?
C6_3 C2_3 C3_3 Al3 -119.3(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.2(4) . . . . ?
Al3 C3_3 C4_3 C5_3 -61.2(2) . . . . ?
C2_3 C3_3 C4_3 C10_3 -179.7(3) . . . . ?
Al3 C3_3 C4_3 C10_3 118.9(3) . . . . ?
C2_3 C3_3 C4_3 Al3 61.4(3) . . . . ?
C2_3 C1_3 C5_3 C4_3 -0.3(4) . . . . ?
Al3 C1_3 C5_3 C4_3 62.1(2) . . . . ?
C2_3 C1_3 C5_3 C14_3 175.4(3) . . . . ?
Al3 C1_3 C5_3 C14_3 -122.2(3) . . . . ?
C2_3 C1_3 C5_3 Al3 -62.4(3) . . . . ?
C3_3 C4_3 C5_3 C1_3 0.1(4) . . . . ?
C10_3 C4_3 C5_3 C1_3 180.0(4) . . . . ?
Al3 C4_3 C5_3 C1_3 -61.1(2) . . . . ?
C3_3 C4_3 C5_3 C14_3 -174.7(4) . . . . ?
C10_3 C4_3 C5_3 C14_3 5.2(7) . . . . ?
Al3 C4_3 C5_3 C14_3 124.1(4) . . . . ?
C3_3 C4_3 C5_3 Al3 61.2(2) . . . . ?
C10_3 C4_3 C5_3 Al3 -118.9(4) . . . . ?
C1_3 C2_3 C6_3 C9_3 -172.4(3) . . . . ?
C3_3 C2_3 C6_3 C9_3 8.0(5) . . . . ?
Al3 C2_3 C6_3 C9_3 -83.7(4) . . . . ?
C1_3 C2_3 C6_3 C7_3 -51.0(5) . . . . ?
C3_3 C2_3 C6_3 C7_3 129.4(4) . . . . ?
Al3 C2_3 C6_3 C7_3 37.7(4) . . . . ?
C1_3 C2_3 C6_3 C8_3 68.1(4) . . . . ?
C3_3 C2_3 C6_3 C8_3 -111.5(4) . . . . ?
Al3 C2_3 C6_3 C8_3 156.8(3) . . . . ?
C3_3 C4_3 C10_3 C12_3 128.3(4) . . . . ?
C5_3 C4_3 C10_3 C12_3 -51.6(5) . . . . ?
Al3 C4_3 C10_3 C12_3 -145.6(3) . . . . ?
C3_3 C4_3 C10_3 C13_3 -107.0(4) . . . . ?
C5_3 C4_3 C10_3 C13_3 73.1(5) . . . . ?
Al3 C4_3 C10_3 C13_3 -20.9(4) . . . . ?
C3_3 C4_3 C10_3 C11_3 10.9(5) . . . . ?
C5_3 C4_3 C10_3 C11_3 -169.0(4) . . . . ?
Al3 C4_3 C10_3 C11_3 97.0(4) . . . . ?
C1_3 C5_3 C14_3 C16_3 141.2(3) . . . . ?
C4_3 C5_3 C14_3 C16_3 -44.5(5) . . . . ?
Al3 C5_3 C14_3 C16_3 55.5(4) . . . . ?
C1_3 C5_3 C14_3 C15_3 -94.3(4) . . . . ?
C4_3 C5_3 C14_3 C15_3 79.9(5) . . . . ?
Al3 C5_3 C14_3 C15_3 179.9(3) . . . . ?
C1_3 C5_3 C14_3 C17_3 23.1(4) . . . . ?
C4_3 C5_3 C14_3 C17_3 -162.7(4) . . . . ?
Al3 C5_3 C14_3 C17_3 -62.7(4) . . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_8_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1879323'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Al3 Br3'
_chemical_formula_sum            'C34 H58 Al3 Br3'
_chemical_formula_weight         787.47

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'
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                   10.1424(16)
_cell_length_b                   38.371(7)
_cell_length_c                   10.1825(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.719(13)
_cell_angle_gamma                90
_cell_volume                     3814.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.10


_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       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.213
_exptl_absorpt_coefficient_mu    3.263
_shelx_estimated_absorpt_T_min   0.489
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_T_max  0.4912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 1.00 0.0450
1.00 2.00 -1.00 0.0940
1.00 -1.00 0.00 0.0960
-1.00 1.00 0.00 0.1360
-2.00 -1.00 1.00 0.1270
0.00 -2.00 1.00 0.1120
0.00 2.00 -1.00 0.1370
2.00 -1.00 1.00 0.0920
1.00 2.00 0.00 0.0790
-1.00 -2.00 0.00 0.1570
0.00 1.00 0.00 0.0360
0.00 -1.00 0.00 0.0850
-1.00 2.00 -1.00 0.1250
0.00 -3.00 -1.00 0.1230
0.00 3.00 1.00 0.0190

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            68671
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         26.020
_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             7525
_reflns_number_gt                6570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+3.7537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7525
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Br1 Br 0.65058(2) 0.41885(2) 0.45420(2) 0.02448(6) Uani 1 1 d . . . . .
Al1 Al 0.75976(6) 0.41690(2) 0.70273(6) 0.01670(12) Uani 1 1 d . . . . .
Al2 Al 0.68103(6) 0.35683(2) 0.75351(6) 0.01734(13) Uani 1 1 d . . . . .
Br2 Br 0.85940(2) 0.31980(2) 0.85756(2) 0.03024(6) Uani 1 1 d . . . . .
Br3 Br 0.51150(3) 0.35077(2) 0.86561(2) 0.03614(7) Uani 1 1 d . . . . .
Al3 Al 0.57884(6) 0.33319(2) 0.50749(6) 0.01682(13) Uani 1 1 d . . . . .
C1_1 C 0.79442(19) 0.46951(5) 0.79582(19) 0.0136(4) Uani 1 1 d . . . . .
C2_1 C 0.87740(19) 0.46298(5) 0.70346(19) 0.0160(4) Uani 1 1 d . . . . .
H2_1 H 0.868142 0.474759 0.619392 0.019 Uiso 1 1 calc R U . . .
C3_1 C 0.97455(19) 0.43650(5) 0.7561(2) 0.0163(4) Uani 1 1 d . . . . .
C4_1 C 0.95618(19) 0.42771(5) 0.88568(19) 0.0164(4) Uani 1 1 d . . . . .
H4_1 H 1.009231 0.410822 0.945477 0.020 Uiso 1 1 calc R U . . .
C5_1 C 0.84945(18) 0.44717(5) 0.91425(19) 0.0139(4) Uani 1 1 d . . . . .
C6_1 C 0.6815(2) 0.49760(5) 0.7625(2) 0.0178(4) Uani 1 1 d . . . . .
C7_1 C 0.6995(2) 0.52446(5) 0.8784(2) 0.0233(5) Uani 1 1 d . . . . .
H7A_1 H 0.792202 0.534190 0.899882 0.035 Uiso 1 1 calc R U . . .
H7B_1 H 0.685310 0.513043 0.959616 0.035 Uiso 1 1 calc R U . . .
H7C_1 H 0.632363 0.543234 0.849514 0.035 Uiso 1 1 calc R U . . .
C8_1 C 0.5376(2) 0.48157(6) 0.7301(2) 0.0240(5) Uani 1 1 d . . . . .
H8A_1 H 0.469039 0.500214 0.713687 0.036 Uiso 1 1 calc R U . . .
H8B_1 H 0.529390 0.467324 0.807372 0.036 Uiso 1 1 calc R U . . .
H8C_1 H 0.522494 0.466927 0.648492 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.6892(2) 0.51811(6) 0.6342(2) 0.0255(5) Uani 1 1 d . . . . .
H9A_1 H 0.673562 0.502189 0.556266 0.038 Uiso 1 1 calc R U . . .
H9B_1 H 0.780028 0.528765 0.650195 0.038 Uiso 1 1 calc R U . . .
H9C_1 H 0.619085 0.536370 0.614920 0.038 Uiso 1 1 calc R U . . .
C10_1 C 1.0833(2) 0.42206(6) 0.6927(2) 0.0213(4) Uani 1 1 d . . . . .
C11_1 C 1.0593(3) 0.43516(7) 0.5461(2) 0.0396(6) Uani 1 1 d . . . . .
H11A_1 H 1.131327 0.426115 0.507782 0.059 Uiso 1 1 calc R U . . .
H11B_1 H 1.061433 0.460691 0.545785 0.059 Uiso 1 1 calc R U . . .
H11C_1 H 0.969819 0.427051 0.490812 0.059 Uiso 1 1 calc R U . . .
C12_1 C 1.0815(2) 0.38223(6) 0.6937(3) 0.0335(6) Uani 1 1 d . . . . .
H12A_1 H 0.993181 0.373877 0.636699 0.050 Uiso 1 1 calc R U . . .
H12B_1 H 1.094903 0.373903 0.787391 0.050 Uiso 1 1 calc R U . . .
H12C_1 H 1.155346 0.373360 0.657626 0.050 Uiso 1 1 calc R U . . .
C13_1 C 1.2243(2) 0.43417(7) 0.7778(3) 0.0350(6) Uani 1 1 d . . . . .
H13A_1 H 1.295173 0.424522 0.739230 0.053 Uiso 1 1 calc R U . . .
H13B_1 H 1.239606 0.426061 0.871980 0.053 Uiso 1 1 calc R U . . .
H13C_1 H 1.228497 0.459678 0.776574 0.053 Uiso 1 1 calc R U . . .
C14_1 C 0.8166(2) 0.44345(5) 1.05293(19) 0.0172(4) Uani 1 1 d . . . . .
C15_1 C 0.6647(2) 0.44438(6) 1.0472(2) 0.0241(5) Uani 1 1 d . . . . .
H15A_1 H 0.627370 0.467492 1.017135 0.036 Uiso 1 1 calc R U . . .
H15B_1 H 0.653443 0.439512 1.138006 0.036 Uiso 1 1 calc R U . . .
H15C_1 H 0.615616 0.426731 0.982658 0.036 Uiso 1 1 calc R U . . .
C16_1 C 0.8936(2) 0.47231(6) 1.1487(2) 0.0224(4) Uani 1 1 d . . . . .
H16A_1 H 0.992407 0.469531 1.162076 0.034 Uiso 1 1 calc R U . . .
H16B_1 H 0.872578 0.470604 1.236903 0.034 Uiso 1 1 calc R U . . .
H16C_1 H 0.864724 0.495160 1.107971 0.034 Uiso 1 1 calc R U . . .
C17_1 C 0.8714(2) 0.40858(6) 1.1204(2) 0.0262(5) Uani 1 1 d . . . . .
H17A_1 H 0.829672 0.389340 1.060079 0.039 Uiso 1 1 calc R U . . .
H17B_1 H 0.848352 0.406378 1.207450 0.039 Uiso 1 1 calc R U . . .
H17C_1 H 0.971120 0.407799 1.136579 0.039 Uiso 1 1 calc R U . . .
C1_2 C 0.63733(18) 0.30326(5) 0.34814(18) 0.0127(4) Uani 1 1 d . . . . .
C2_2 C 0.54344(19) 0.32977(5) 0.28737(19) 0.0144(4) Uani 1 1 d . . . . .
H2_2 H 0.562979 0.348400 0.234105 0.017 Uiso 1 1 calc R U . . .
C3_2 C 0.41481(19) 0.32455(5) 0.31753(18) 0.0139(4) Uani 1 1 d . . . . .
C4_2 C 0.43091(18) 0.29310(5) 0.40178(18) 0.0134(4) Uani 1 1 d . . . . .
C5_2 C 0.56676(18) 0.28087(5) 0.41629(19) 0.0136(4) Uani 1 1 d . . . . .
H5_2 H 0.604710 0.260493 0.465016 0.016 Uiso 1 1 calc R U . . .
C6_2 C 0.78397(18) 0.29977(5) 0.33971(19) 0.0153(4) Uani 1 1 d . . . . .
C7_2 C 0.8461(2) 0.33568(6) 0.3371(3) 0.0332(6) Uani 1 1 d . . . . .
H7A_2 H 0.794403 0.348276 0.255684 0.050 Uiso 1 1 calc R U . . .
H7B_2 H 0.941685 0.333296 0.335084 0.050 Uiso 1 1 calc R U . . .
H7C_2 H 0.842154 0.348637 0.418913 0.050 Uiso 1 1 calc R U . . .
C8_2 C 0.8690(2) 0.27899(6) 0.4619(2) 0.0245(5) Uani 1 1 d . . . . .
H8A_2 H 0.828177 0.255872 0.462907 0.037 Uiso 1 1 calc R U . . .
H8B_2 H 0.870346 0.291326 0.546511 0.037 Uiso 1 1 calc R U . . .
H8C_2 H 0.962838 0.276464 0.454425 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.7831(2) 0.28011(6) 0.2075(2) 0.0274(5) Uani 1 1 d . . . . .
H9A_2 H 0.729201 0.293272 0.128706 0.041 Uiso 1 1 calc R U . . .
H9B_2 H 0.742237 0.257012 0.208863 0.041 Uiso 1 1 calc R U . . .
H9C_2 H 0.877223 0.277547 0.201000 0.041 Uiso 1 1 calc R U . . .
C10_2 C 0.29365(19) 0.34918(5) 0.25724(19) 0.0173(4) Uani 1 1 d . . . . .
C11_2 C 0.2667(2) 0.37424(6) 0.3656(2) 0.0232(5) Uani 1 1 d . . . . .
H11A_2 H 0.188185 0.389177 0.323671 0.035 Uiso 1 1 calc R U . . .
H11B_2 H 0.347852 0.388753 0.402277 0.035 Uiso 1 1 calc R U . . .
H11C_2 H 0.246920 0.360725 0.439689 0.035 Uiso 1 1 calc R U . . .
C12_2 C 0.3259(2) 0.37229(6) 0.1458(2) 0.0265(5) Uani 1 1 d . . . . .
H12A_2 H 0.346448 0.357471 0.075477 0.040 Uiso 1 1 calc R U . . .
H12B_2 H 0.405132 0.387077 0.186641 0.040 Uiso 1 1 calc R U . . .
H12C_2 H 0.246437 0.386988 0.104461 0.040 Uiso 1 1 calc R U . . .
C13_2 C 0.1655(2) 0.32837(6) 0.1876(2) 0.0222(5) Uani 1 1 d . . . . .
H13A_2 H 0.091758 0.344423 0.143022 0.033 Uiso 1 1 calc R U . . .
H13B_2 H 0.136731 0.314541 0.255958 0.033 Uiso 1 1 calc R U . . .
H13C_2 H 0.185601 0.312805 0.119271 0.033 Uiso 1 1 calc R U . . .
C14_2 C 0.33580(19) 0.27330(5) 0.47109(19) 0.0165(4) Uani 1 1 d . . . . .
C15_2 C 0.2497(2) 0.29732(6) 0.5349(2) 0.0207(4) Uani 1 1 d . . . . .
H15A_2 H 0.187248 0.311000 0.463073 0.031 Uiso 1 1 calc R U . . .
H15B_2 H 0.310192 0.313083 0.599901 0.031 Uiso 1 1 calc R U . . .
H15C_2 H 0.196446 0.283264 0.582596 0.031 Uiso 1 1 calc R U . . .
C16_2 C 0.2436(2) 0.24802(6) 0.3687(2) 0.0227(4) Uani 1 1 d . . . . .
H16A_2 H 0.189418 0.261141 0.289921 0.034 Uiso 1 1 calc R U . . .
H16B_2 H 0.182051 0.235908 0.412872 0.034 Uiso 1 1 calc R U . . .
H16C_2 H 0.300786 0.230924 0.338202 0.034 Uiso 1 1 calc R U . . .
C17_2 C 0.4213(2) 0.25066(6) 0.5888(2) 0.0230(5) Uani 1 1 d . . . . .
H17A_2 H 0.470265 0.232757 0.551944 0.035 Uiso 1 1 calc R U . . .
H17B_2 H 0.360514 0.239466 0.636293 0.035 Uiso 1 1 calc R U . . .
H17C_2 H 0.487598 0.265393 0.653055 0.035 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
Br1 Al1 2.4733(8) . ?
Al1 C2_1 2.132(2) . ?
Al1 C1_1 2.217(2) . ?
Al1 C3_1 2.228(2) . ?
Al1 C4_1 2.366(2) . ?
Al1 C5_1 2.3987(19) . ?
Al1 Al2 2.5382(9) . ?
Al2 Br2 2.3185(7) . ?
Al2 Br3 2.3188(7) . ?
Al2 Al3 2.6011(9) . ?
Al3 C2_2 2.1757(19) . ?
Al3 C1_2 2.1965(19) . ?
Al3 C5_2 2.201(2) . ?
Al3 C3_2 2.2080(19) . ?
Al3 C4_2 2.214(2) . ?
C1_1 C2_1 1.444(3) . ?
C1_1 C5_1 1.461(3) . ?
C1_1 C6_1 1.542(3) . ?
C2_1 C3_1 1.416(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.422(3) . ?
C3_1 C10_1 1.525(3) . ?
C4_1 C5_1 1.409(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C14_1 1.543(3) . ?
C6_1 C8_1 1.535(3) . ?
C6_1 C7_1 1.540(3) . ?
C6_1 C9_1 1.545(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C12_1 1.529(3) . ?
C10_1 C13_1 1.530(3) . ?
C10_1 C11_1 1.531(3) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.527(3) . ?
C14_1 C17_1 1.537(3) . ?
C14_1 C16_1 1.541(3) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 C5_2 1.415(3) . ?
C1_2 C2_2 1.416(3) . ?
C1_2 C6_2 1.519(2) . ?
C2_2 C3_2 1.433(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.464(3) . ?
C3_2 C10_2 1.540(3) . ?
C4_2 C5_2 1.425(3) . ?
C4_2 C14_2 1.541(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.518(3) . ?
C6_2 C8_2 1.532(3) . ?
C6_2 C9_2 1.541(3) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C13_2 1.527(3) . ?
C10_2 C11_2 1.543(3) . ?
C10_2 C12_2 1.543(3) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.530(3) . ?
C14_2 C16_2 1.541(3) . ?
C14_2 C17_2 1.543(3) . ?
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 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 Al1 C1_1 38.71(7) . . ?
C2_1 Al1 C3_1 37.82(7) . . ?
C1_1 Al1 C3_1 63.72(7) . . ?
C2_1 Al1 C4_1 60.06(7) . . ?
C1_1 Al1 C4_1 60.12(7) . . ?
C3_1 Al1 C4_1 35.89(7) . . ?
C2_1 Al1 C5_1 61.29(7) . . ?
C1_1 Al1 C5_1 36.65(6) . . ?
C3_1 Al1 C5_1 60.63(7) . . ?
C4_1 Al1 C5_1 34.39(6) . . ?
C2_1 Al1 Br1 94.22(6) . . ?
C1_1 Al1 Br1 112.65(5) . . ?
C3_1 Al1 Br1 112.12(6) . . ?
C4_1 Al1 Br1 148.02(6) . . ?
C5_1 Al1 Br1 149.30(5) . . ?
C2_1 Al1 Al2 163.56(6) . . ?
C1_1 Al1 Al2 139.63(6) . . ?
C3_1 Al1 Al2 126.69(6) . . ?
C4_1 Al1 Al2 104.06(5) . . ?
C5_1 Al1 Al2 108.69(5) . . ?
Br1 Al1 Al2 99.06(2) . . ?
Br2 Al2 Br3 107.73(3) . . ?
Br2 Al2 Al1 113.58(3) . . ?
Br3 Al2 Al1 120.50(3) . . ?
Br2 Al2 Al3 106.52(3) . . ?
Br3 Al2 Al3 106.50(3) . . ?
Al1 Al2 Al3 100.71(3) . . ?
C2_2 Al3 C1_2 37.79(7) . . ?
C2_2 Al3 C5_2 62.33(7) . . ?
C1_2 Al3 C5_2 37.53(7) . . ?
C2_2 Al3 C3_2 38.15(7) . . ?
C1_2 Al3 C3_2 64.19(7) . . ?
C5_2 Al3 C3_2 63.31(7) . . ?
C2_2 Al3 C4_2 63.66(7) . . ?
C1_2 Al3 C4_2 63.94(7) . . ?
C5_2 Al3 C4_2 37.66(7) . . ?
C3_2 Al3 C4_2 38.66(7) . . ?
C2_2 Al3 Al2 157.61(6) . . ?
C1_2 Al3 Al2 140.97(6) . . ?
C5_2 Al3 Al2 133.35(6) . . ?
C3_2 Al3 Al2 154.84(6) . . ?
C4_2 Al3 Al2 138.71(6) . . ?
C2_1 C1_1 C5_1 106.02(16) . . ?
C2_1 C1_1 C6_1 120.50(16) . . ?
C5_1 C1_1 C6_1 133.32(17) . . ?
C2_1 C1_1 Al1 67.44(10) . . ?
C5_1 C1_1 Al1 78.45(11) . . ?
C6_1 C1_1 Al1 121.33(12) . . ?
C3_1 C2_1 C1_1 110.28(17) . . ?
C3_1 C2_1 Al1 74.79(11) . . ?
C1_1 C2_1 Al1 73.84(11) . . ?
C3_1 C2_1 H2_1 124.9 . . ?
C1_1 C2_1 H2_1 124.9 . . ?
Al1 C2_1 H2_1 118.2 . . ?
C2_1 C3_1 C4_1 105.60(16) . . ?
C2_1 C3_1 C10_1 127.54(18) . . ?
C4_1 C3_1 C10_1 126.73(18) . . ?
C2_1 C3_1 Al1 67.40(11) . . ?
C4_1 C3_1 Al1 77.36(11) . . ?
C10_1 C3_1 Al1 123.04(13) . . ?
C5_1 C4_1 C3_1 111.53(17) . . ?
C5_1 C4_1 Al1 74.06(11) . . ?
C3_1 C4_1 Al1 66.75(11) . . ?
C5_1 C4_1 H4_1 124.2 . . ?
C3_1 C4_1 H4_1 124.2 . . ?
Al1 C4_1 H4_1 126.5 . . ?
C4_1 C5_1 C1_1 106.47(16) . . ?
C4_1 C5_1 C14_1 120.55(17) . . ?
C1_1 C5_1 C14_1 132.91(17) . . ?
C4_1 C5_1 Al1 71.55(11) . . ?
C1_1 C5_1 Al1 64.90(10) . . ?
C14_1 C5_1 Al1 130.82(13) . . ?
C8_1 C6_1 C7_1 109.98(17) . . ?
C8_1 C6_1 C1_1 111.93(16) . . ?
C7_1 C6_1 C1_1 111.87(16) . . ?
C8_1 C6_1 C9_1 106.59(16) . . ?
C7_1 C6_1 C9_1 106.52(17) . . ?
C1_1 C6_1 C9_1 109.67(16) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C3_1 C10_1 C12_1 110.47(17) . . ?
C3_1 C10_1 C13_1 108.81(17) . . ?
C12_1 C10_1 C13_1 108.10(19) . . ?
C3_1 C10_1 C11_1 110.59(17) . . ?
C12_1 C10_1 C11_1 109.60(19) . . ?
C13_1 C10_1 C11_1 109.22(19) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C15_1 C14_1 C17_1 106.04(17) . . ?
C15_1 C14_1 C16_1 109.90(17) . . ?
C17_1 C14_1 C16_1 106.45(16) . . ?
C15_1 C14_1 C5_1 115.37(16) . . ?
C17_1 C14_1 C5_1 110.37(16) . . ?
C16_1 C14_1 C5_1 108.35(16) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C5_2 C1_2 C2_2 106.31(16) . . ?
C5_2 C1_2 C6_2 127.41(17) . . ?
C2_2 C1_2 C6_2 126.28(17) . . ?
C5_2 C1_2 Al3 71.41(11) . . ?
C2_2 C1_2 Al3 70.31(10) . . ?
C6_2 C1_2 Al3 123.54(12) . . ?
C1_2 C2_2 C3_2 110.45(17) . . ?
C1_2 C2_2 Al3 71.90(11) . . ?
C3_2 C2_2 Al3 72.14(11) . . ?
C1_2 C2_2 H2_2 124.8 . . ?
C3_2 C2_2 H2_2 124.8 . . ?
Al3 C2_2 H2_2 122.8 . . ?
C2_2 C3_2 C4_2 106.11(16) . . ?
C2_2 C3_2 C10_2 120.21(17) . . ?
C4_2 C3_2 C10_2 133.61(17) . . ?
C2_2 C3_2 Al3 69.70(10) . . ?
C4_2 C3_2 Al3 70.88(10) . . ?
C10_2 C3_2 Al3 125.99(13) . . ?
C5_2 C4_2 C3_2 106.47(16) . . ?
C5_2 C4_2 C14_2 119.86(16) . . ?
C3_2 C4_2 C14_2 133.67(16) . . ?
C5_2 C4_2 Al3 70.70(11) . . ?
C3_2 C4_2 Al3 70.46(10) . . ?
C14_2 C4_2 Al3 123.08(13) . . ?
C1_2 C5_2 C4_2 110.65(17) . . ?
C1_2 C5_2 Al3 71.06(11) . . ?
C4_2 C5_2 Al3 71.65(11) . . ?
C1_2 C5_2 H5_2 124.7 . . ?
C4_2 C5_2 H5_2 124.7 . . ?
Al3 C5_2 H5_2 124.2 . . ?
C7_2 C6_2 C1_2 109.75(16) . . ?
C7_2 C6_2 C8_2 109.99(17) . . ?
C1_2 C6_2 C8_2 110.16(16) . . ?
C7_2 C6_2 C9_2 109.48(18) . . ?
C1_2 C6_2 C9_2 108.57(15) . . ?
C8_2 C6_2 C9_2 108.87(17) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C13_2 C10_2 C3_2 110.57(16) . . ?
C13_2 C10_2 C11_2 111.37(16) . . ?
C3_2 C10_2 C11_2 111.98(16) . . ?
C13_2 C10_2 C12_2 106.40(17) . . ?
C3_2 C10_2 C12_2 109.92(16) . . ?
C11_2 C10_2 C12_2 106.35(17) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C10_2 C13_2 H13A_2 109.5 . . ?
C10_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C10_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C15_2 C14_2 C16_2 110.79(16) . . ?
C15_2 C14_2 C4_2 113.43(16) . . ?
C16_2 C14_2 C4_2 109.93(15) . . ?
C15_2 C14_2 C17_2 105.94(16) . . ?
C16_2 C14_2 C17_2 106.36(17) . . ?
C4_2 C14_2 C17_2 110.09(15) . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C14_2 C16_2 H16A_2 109.5 . . ?
C14_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C14_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C14_2 C17_2 H17A_2 109.5 . . ?
C14_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C14_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 3.3(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 179.34(16) . . . . ?
Al1 C1_1 C2_1 C3_1 -66.53(14) . . . . ?
C5_1 C1_1 C2_1 Al1 69.82(13) . . . . ?
C6_1 C1_1 C2_1 Al1 -114.13(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 -2.8(2) . . . . ?
Al1 C2_1 C3_1 C4_1 -68.75(13) . . . . ?
C1_1 C2_1 C3_1 C10_1 -178.92(18) . . . . ?
Al1 C2_1 C3_1 C10_1 115.15(19) . . . . ?
C1_1 C2_1 C3_1 Al1 65.93(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.3(2) . . . . ?
C10_1 C3_1 C4_1 C5_1 177.39(18) . . . . ?
Al1 C3_1 C4_1 C5_1 -60.61(14) . . . . ?
C2_1 C3_1 C4_1 Al1 61.86(12) . . . . ?
C10_1 C3_1 C4_1 Al1 -122.0(2) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.7(2) . . . . ?
Al1 C4_1 C5_1 C1_1 -55.61(12) . . . . ?
C3_1 C4_1 C5_1 C14_1 -176.53(16) . . . . ?
Al1 C4_1 C5_1 C14_1 127.11(17) . . . . ?
C3_1 C4_1 C5_1 Al1 56.36(14) . . . . ?
C2_1 C1_1 C5_1 C4_1 -2.4(2) . . . . ?
C6_1 C1_1 C5_1 C4_1 -177.72(19) . . . . ?
Al1 C1_1 C5_1 C4_1 59.81(13) . . . . ?
C2_1 C1_1 C5_1 C14_1 174.39(19) . . . . ?
C6_1 C1_1 C5_1 C14_1 -0.9(3) . . . . ?
Al1 C1_1 C5_1 C14_1 -123.4(2) . . . . ?
C2_1 C1_1 C5_1 Al1 -62.22(12) . . . . ?
C6_1 C1_1 C5_1 Al1 122.5(2) . . . . ?
C2_1 C1_1 C6_1 C8_1 111.2(2) . . . . ?
C5_1 C1_1 C6_1 C8_1 -74.1(3) . . . . ?
Al1 C1_1 C6_1 C8_1 30.5(2) . . . . ?
C2_1 C1_1 C6_1 C7_1 -124.88(19) . . . . ?
C5_1 C1_1 C6_1 C7_1 49.9(3) . . . . ?
Al1 C1_1 C6_1 C7_1 154.48(14) . . . . ?
C2_1 C1_1 C6_1 C9_1 -6.9(2) . . . . ?
C5_1 C1_1 C6_1 C9_1 167.86(19) . . . . ?
Al1 C1_1 C6_1 C9_1 -87.55(18) . . . . ?
C2_1 C3_1 C10_1 C12_1 -132.2(2) . . . . ?
C4_1 C3_1 C10_1 C12_1 52.5(3) . . . . ?
Al1 C3_1 C10_1 C12_1 -46.7(2) . . . . ?
C2_1 C3_1 C10_1 C13_1 109.3(2) . . . . ?
C4_1 C3_1 C10_1 C13_1 -66.0(3) . . . . ?
Al1 C3_1 C10_1 C13_1 -165.20(15) . . . . ?
C2_1 C3_1 C10_1 C11_1 -10.7(3) . . . . ?
C4_1 C3_1 C10_1 C11_1 174.0(2) . . . . ?
Al1 C3_1 C10_1 C11_1 74.8(2) . . . . ?
C4_1 C5_1 C14_1 C15_1 -141.71(19) . . . . ?
C1_1 C5_1 C14_1 C15_1 41.8(3) . . . . ?
Al1 C5_1 C14_1 C15_1 -50.3(2) . . . . ?
C4_1 C5_1 C14_1 C17_1 -21.6(2) . . . . ?
C1_1 C5_1 C14_1 C17_1 162.0(2) . . . . ?
Al1 C5_1 C14_1 C17_1 69.8(2) . . . . ?
C4_1 C5_1 C14_1 C16_1 94.6(2) . . . . ?
C1_1 C5_1 C14_1 C16_1 -81.8(2) . . . . ?
Al1 C5_1 C14_1 C16_1 -173.98(13) . . . . ?
C5_2 C1_2 C2_2 C3_2 0.6(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -179.94(17) . . . . ?
Al3 C1_2 C2_2 C3_2 -62.22(13) . . . . ?
C5_2 C1_2 C2_2 Al3 62.78(13) . . . . ?
C6_2 C1_2 C2_2 Al3 -117.73(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.1(2) . . . . ?
Al3 C2_2 C3_2 C4_2 -61.94(12) . . . . ?
C1_2 C2_2 C3_2 C10_2 -177.29(16) . . . . ?
Al3 C2_2 C3_2 C10_2 120.64(16) . . . . ?
C1_2 C2_2 C3_2 Al3 62.07(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.8(2) . . . . ?
C10_2 C3_2 C4_2 C5_2 176.16(19) . . . . ?
Al3 C3_2 C4_2 C5_2 -61.92(12) . . . . ?
C2_2 C3_2 C4_2 C14_2 178.67(19) . . . . ?
C10_2 C3_2 C4_2 C14_2 -4.4(4) . . . . ?
Al3 C3_2 C4_2 C14_2 117.5(2) . . . . ?
C2_2 C3_2 C4_2 Al3 61.17(12) . . . . ?
C10_2 C3_2 C4_2 Al3 -121.9(2) . . . . ?
C2_2 C1_2 C5_2 C4_2 -1.1(2) . . . . ?
C6_2 C1_2 C5_2 C4_2 179.45(17) . . . . ?
Al3 C1_2 C5_2 C4_2 60.98(13) . . . . ?
C2_2 C1_2 C5_2 Al3 -62.04(12) . . . . ?
C6_2 C1_2 C5_2 Al3 118.47(19) . . . . ?
C3_2 C4_2 C5_2 C1_2 1.1(2) . . . . ?
C14_2 C4_2 C5_2 C1_2 -178.38(16) . . . . ?
Al3 C4_2 C5_2 C1_2 -60.62(13) . . . . ?
C3_2 C4_2 C5_2 Al3 61.77(12) . . . . ?
C14_2 C4_2 C5_2 Al3 -117.76(16) . . . . ?
C5_2 C1_2 C6_2 C7_2 -146.3(2) . . . . ?
C2_2 C1_2 C6_2 C7_2 34.3(3) . . . . ?
Al3 C1_2 C6_2 C7_2 -54.8(2) . . . . ?
C5_2 C1_2 C6_2 C8_2 -25.0(3) . . . . ?
C2_2 C1_2 C6_2 C8_2 155.57(18) . . . . ?
Al3 C1_2 C6_2 C8_2 66.4(2) . . . . ?
C5_2 C1_2 C6_2 C9_2 94.1(2) . . . . ?
C2_2 C1_2 C6_2 C9_2 -85.3(2) . . . . ?
Al3 C1_2 C6_2 C9_2 -174.45(14) . . . . ?
C2_2 C3_2 C10_2 C13_2 128.81(18) . . . . ?
C4_2 C3_2 C10_2 C13_2 -47.8(3) . . . . ?
Al3 C3_2 C10_2 C13_2 -145.39(14) . . . . ?
C2_2 C3_2 C10_2 C11_2 -106.4(2) . . . . ?
C4_2 C3_2 C10_2 C11_2 77.1(3) . . . . ?
Al3 C3_2 C10_2 C11_2 -20.6(2) . . . . ?
C2_2 C3_2 C10_2 C12_2 11.6(2) . . . . ?
C4_2 C3_2 C10_2 C12_2 -164.9(2) . . . . ?
Al3 C3_2 C10_2 C12_2 97.43(18) . . . . ?
C5_2 C4_2 C14_2 C15_2 139.32(18) . . . . ?
C3_2 C4_2 C14_2 C15_2 -40.0(3) . . . . ?
Al3 C4_2 C14_2 C15_2 54.0(2) . . . . ?
C5_2 C4_2 C14_2 C16_2 -96.0(2) . . . . ?
C3_2 C4_2 C14_2 C16_2 84.6(3) . . . . ?
Al3 C4_2 C14_2 C16_2 178.63(13) . . . . ?
C5_2 C4_2 C14_2 C17_2 20.8(2) . . . . ?
C3_2 C4_2 C14_2 C17_2 -158.5(2) . . . . ?
Al3 C4_2 C14_2 C17_2 -64.5(2) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.054

