# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_AlHo020_a
_database_code_depnum_ccdc_archive 'CCDC 1588296'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-08 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         'C20 H30 Al2 Br2'
_chemical_formula_sum            'C20 H30 Al2 Br2'
_chemical_formula_weight         484.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.394(5)
_cell_length_b                   14.012(8)
_cell_length_c                   15.316(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.53(4)
_cell_angle_gamma                90
_cell_volume                     2211(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6027
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.43


_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    1.454
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.867
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.561
_exptl_absorpt_coefficient_mu    3.745
_shelx_estimated_absorpt_T_min   0.140
_shelx_estimated_absorpt_T_max   0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0628
_exptl_absorpt_correction_T_max  0.1712
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 0.2830
-1.00 -2.00 2.00 0.2950
-1.00 0.00 2.00 0.3160
0.00 0.00 1.00 0.3700
-1.00 -2.00 1.00 0.2900
4.00 3.00 -1.00 0.3070
1.00 3.00 -1.00 0.3350
1.00 4.00 0.00 0.3530
1.00 -1.00 -2.00 0.3400
1.00 0.00 -2.00 0.2620
2.00 0.00 -1.00 0.2860
1.00 -2.00 2.00 0.3280
1.00 0.00 0.00 0.2980
2.00 1.00 0.00 0.2910
2.00 2.00 1.00 0.3080
0.00 -2.00 -1.00 0.3500
0.00 2.00 1.00 0.3650
1.00 -1.00 0.00 0.2650
1.00 -2.00 -1.00 0.3420
-1.00 1.00 -1.00 0.1370
1.00 2.00 2.00 0.2770
1.00 -1.00 2.00 0.3090
0.00 -1.00 2.00 0.3070
-2.00 -2.00 1.00 0.3410
-1.00 -2.00 -1.00 0.3950
1.00 2.00 -2.00 0.2680

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            18537
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4352
_reflns_number_gt                3375
_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)+(0.0320P)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         4352
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.41505(4) 0.54793(3) 0.15047(3) 0.03427(16) Uani 1 1 d . . . . .
Al1 Al 0.55915(10) 0.67572(8) 0.19471(7) 0.0169(3) Uani 1 1 d . . . . .
Al2 Al 0.52621(10) 0.69690(8) 0.35435(7) 0.0161(2) Uani 1 1 d . . . . .
Br2 Br 0.71349(3) 0.62024(3) 0.43067(3) 0.02829(14) Uani 1 1 d . . . . .
C1_1 C 0.7036(3) 0.6567(3) 0.1049(2) 0.0174(8) Uani 1 1 d . . . . .
C2_1 C 0.6078(3) 0.7230(3) 0.0675(2) 0.0189(8) Uani 1 1 d . . . . .
C3_1 C 0.6168(3) 0.8069(3) 0.1209(2) 0.0188(8) Uani 1 1 d . . . . .
C4_1 C 0.7220(3) 0.7929(3) 0.1906(2) 0.0194(8) Uani 1 1 d . . . . .
C5_1 C 0.7730(3) 0.7005(3) 0.1822(2) 0.0174(8) Uani 1 1 d . . . . .
C6_1 C 0.7321(4) 0.5620(3) 0.0654(3) 0.0212(8) Uani 1 1 d . . . . .
H6A_1 H 0.6504 0.5286 0.0463 0.032 Uiso 1 1 calc R U . . .
H6B_1 H 0.7855 0.5234 0.1096 0.032 Uiso 1 1 calc R U . . .
H6C_1 H 0.7789 0.5723 0.0147 0.032 Uiso 1 1 calc R U . . .
C7_1 C 0.5218(4) 0.7087(3) -0.0192(3) 0.0271(9) Uani 1 1 d . . . . .
H7A_1 H 0.5682 0.7291 -0.0677 0.041 Uiso 1 1 calc R U . . .
H7B_1 H 0.4425 0.7466 -0.0197 0.041 Uiso 1 1 calc R U . . .
H7C_1 H 0.4989 0.6410 -0.0264 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.5413(4) 0.8977(3) 0.1014(3) 0.0287(10) Uani 1 1 d . . . . .
H8A_1 H 0.5780 0.9335 0.0556 0.043 Uiso 1 1 calc R U . . .
H8B_1 H 0.5463 0.9364 0.1551 0.043 Uiso 1 1 calc R U . . .
H8C_1 H 0.4504 0.8823 0.0810 0.043 Uiso 1 1 calc R U . . .
C9_1 C 0.7644(4) 0.8634(3) 0.2621(3) 0.0269(9) Uani 1 1 d . . . . .
H9A_1 H 0.7394 0.9278 0.2417 0.040 Uiso 1 1 calc R U . . .
H9B_1 H 0.8589 0.8602 0.2773 0.040 Uiso 1 1 calc R U . . .
H9C_1 H 0.7227 0.8482 0.3142 0.040 Uiso 1 1 calc R U . . .
C10_1 C 0.8876(3) 0.6574(3) 0.2397(3) 0.0237(9) Uani 1 1 d . . . . .
H10A_1 H 0.8718 0.5893 0.2481 0.036 Uiso 1 1 calc R U . . .
H10B_1 H 0.8992 0.6896 0.2970 0.036 Uiso 1 1 calc R U . . .
H10C_1 H 0.9660 0.6655 0.2112 0.036 Uiso 1 1 calc R U . . .
C1_2 C 0.3151(3) 0.7630(3) 0.3328(3) 0.0207(8) Uani 1 1 d . . . . .
C2_2 C 0.4039(3) 0.8315(3) 0.3731(2) 0.0199(8) Uani 1 1 d . . . . .
C3_2 C 0.4663(3) 0.7913(3) 0.4542(2) 0.0194(8) Uani 1 1 d . . . . .
C4_2 C 0.4136(3) 0.6984(3) 0.4639(2) 0.0203(8) Uani 1 1 d . . . . .
C5_2 C 0.3217(3) 0.6798(3) 0.3873(2) 0.0207(8) Uani 1 1 d . . . . .
C6_2 C 0.2330(4) 0.7749(3) 0.2447(3) 0.0297(10) Uani 1 1 d . . . . .
H6A_2 H 0.2852 0.8039 0.2029 0.045 Uiso 1 1 calc R U . . .
H6B_2 H 0.1588 0.8163 0.2514 0.045 Uiso 1 1 calc R U . . .
H6C_2 H 0.2015 0.7123 0.2227 0.045 Uiso 1 1 calc R U . . .
C7_2 C 0.4256(4) 0.9291(3) 0.3386(3) 0.0245(9) Uani 1 1 d . . . . .
H7A_2 H 0.4169 0.9272 0.2741 0.037 Uiso 1 1 calc R U . . .
H7B_2 H 0.5130 0.9510 0.3618 0.037 Uiso 1 1 calc R U . . .
H7C_2 H 0.3613 0.9732 0.3572 0.037 Uiso 1 1 calc R U . . .
C8_2 C 0.5640(4) 0.8406(3) 0.5211(3) 0.0290(10) Uani 1 1 d . . . . .
H8A_2 H 0.6070 0.8917 0.4922 0.043 Uiso 1 1 calc R U . . .
H8B_2 H 0.6289 0.7942 0.5465 0.043 Uiso 1 1 calc R U . . .
H8C_2 H 0.5194 0.8677 0.5679 0.043 Uiso 1 1 calc R U . . .
C9_2 C 0.4418(4) 0.6349(3) 0.5428(3) 0.0292(9) Uani 1 1 d . . . . .
H9A_2 H 0.3822 0.6500 0.5854 0.044 Uiso 1 1 calc R U . . .
H9B_2 H 0.5314 0.6449 0.5701 0.044 Uiso 1 1 calc R U . . .
H9C_2 H 0.4303 0.5681 0.5245 0.044 Uiso 1 1 calc R U . . .
C10_2 C 0.2402(4) 0.5912(3) 0.3710(3) 0.0323(10) Uani 1 1 d . . . . .
H10A_2 H 0.2254 0.5778 0.3077 0.048 Uiso 1 1 calc R U . . .
H10B_2 H 0.1566 0.6010 0.3928 0.048 Uiso 1 1 calc R U . . .
H10C_2 H 0.2854 0.5371 0.4019 0.048 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 2.3754(15) . ?
Al1 C2_1 2.179(4) . ?
Al1 C1_1 2.182(4) . ?
Al1 C3_1 2.279(4) . ?
Al1 C5_1 2.283(4) . ?
Al1 C4_1 2.365(4) . ?
Al1 Al2 2.5304(19) . ?
Al2 C4_2 2.169(4) . ?
Al2 C3_2 2.174(4) . ?
Al2 C5_2 2.261(4) . ?
Al2 C2_2 2.314(4) . ?
Al2 C1_2 2.364(4) . ?
Al2 Br2 2.3901(14) . ?
C1_1 C2_1 1.426(5) . ?
C1_1 C5_1 1.441(5) . ?
C1_1 C6_1 1.503(5) . ?
C2_1 C3_1 1.428(5) . ?
C2_1 C7_1 1.514(5) . ?
C3_1 C4_1 1.437(5) . ?
C3_1 C8_1 1.504(5) . ?
C4_1 C5_1 1.412(6) . ?
C4_1 C9_1 1.498(5) . ?
C5_1 C10_1 1.510(5) . ?
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 1.417(5) . ?
C1_2 C5_2 1.430(6) . ?
C1_2 C6_2 1.508(5) . ?
C2_2 C3_2 1.439(5) . ?
C2_2 C7_2 1.494(6) . ?
C3_2 C4_2 1.428(6) . ?
C3_2 C8_2 1.512(5) . ?
C4_2 C5_2 1.437(5) . ?
C4_2 C9_2 1.498(5) . ?
C5_2 C10_2 1.505(6) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
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 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_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 38.16(13) . . ?
C2_1 Al1 C3_1 37.29(14) . . ?
C1_1 Al1 C3_1 62.50(14) . . ?
C2_1 Al1 C5_1 62.35(13) . . ?
C1_1 Al1 C5_1 37.57(13) . . ?
C3_1 Al1 C5_1 60.87(13) . . ?
C2_1 Al1 C4_1 60.95(13) . . ?
C1_1 Al1 C4_1 60.93(14) . . ?
C3_1 Al1 C4_1 36.00(12) . . ?
C5_1 Al1 C4_1 35.32(14) . . ?
C2_1 Al1 Br1 100.69(10) . . ?
C1_1 Al1 Br1 100.84(10) . . ?
C3_1 Al1 Br1 131.57(10) . . ?
C5_1 Al1 Br1 132.46(11) . . ?
C4_1 Al1 Br1 160.47(11) . . ?
C2_1 Al1 Al2 154.82(12) . . ?
C1_1 Al1 Al2 144.60(10) . . ?
C3_1 Al1 Al2 117.55(11) . . ?
C5_1 Al1 Al2 108.66(10) . . ?
C4_1 Al1 Al2 97.60(10) . . ?
Br1 Al1 Al2 101.77(5) . . ?
C4_2 Al2 C3_2 38.39(15) . . ?
C4_2 Al2 C5_2 37.78(13) . . ?
C3_2 Al2 C5_2 62.83(14) . . ?
C4_2 Al2 C2_2 62.30(14) . . ?
C3_2 Al2 C2_2 37.24(13) . . ?
C5_2 Al2 C2_2 60.73(14) . . ?
C4_2 Al2 C1_2 61.24(14) . . ?
C3_2 Al2 C1_2 60.90(13) . . ?
C5_2 Al2 C1_2 35.92(14) . . ?
C2_2 Al2 C1_2 35.24(12) . . ?
C4_2 Al2 Br2 96.52(11) . . ?
C3_2 Al2 Br2 102.68(10) . . ?
C5_2 Al2 Br2 124.92(11) . . ?
C2_2 Al2 Br2 136.99(10) . . ?
C1_2 Al2 Br2 157.75(11) . . ?
C4_2 Al2 Al1 154.70(10) . . ?
C3_2 Al2 Al1 147.00(12) . . ?
C5_2 Al2 Al1 116.96(11) . . ?
C2_2 Al2 Al1 111.20(11) . . ?
C1_2 Al2 Al1 98.73(11) . . ?
Br2 Al2 Al1 102.43(6) . . ?
C2_1 C1_1 C5_1 107.5(3) . . ?
C2_1 C1_1 C6_1 125.3(3) . . ?
C5_1 C1_1 C6_1 127.1(3) . . ?
C2_1 C1_1 Al1 70.8(2) . . ?
C5_1 C1_1 Al1 75.0(2) . . ?
C6_1 C1_1 Al1 123.3(3) . . ?
C1_1 C2_1 C3_1 108.5(3) . . ?
C1_1 C2_1 C7_1 124.5(3) . . ?
C3_1 C2_1 C7_1 126.7(3) . . ?
C1_1 C2_1 Al1 71.0(2) . . ?
C3_1 C2_1 Al1 75.1(2) . . ?
C7_1 C2_1 Al1 124.4(3) . . ?
C2_1 C3_1 C4_1 107.4(3) . . ?
C2_1 C3_1 C8_1 126.1(3) . . ?
C4_1 C3_1 C8_1 126.0(3) . . ?
C2_1 C3_1 Al1 67.6(2) . . ?
C4_1 C3_1 Al1 75.3(2) . . ?
C8_1 C3_1 Al1 128.0(3) . . ?
C5_1 C4_1 C3_1 108.4(3) . . ?
C5_1 C4_1 C9_1 126.4(3) . . ?
C3_1 C4_1 C9_1 125.2(4) . . ?
C5_1 C4_1 Al1 69.1(2) . . ?
C3_1 C4_1 Al1 68.7(2) . . ?
C9_1 C4_1 Al1 125.5(3) . . ?
C4_1 C5_1 C1_1 108.2(3) . . ?
C4_1 C5_1 C10_1 126.2(3) . . ?
C1_1 C5_1 C10_1 125.5(3) . . ?
C4_1 C5_1 Al1 75.5(2) . . ?
C1_1 C5_1 Al1 67.4(2) . . ?
C10_1 C5_1 Al1 126.3(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_2 108.7(3) . . ?
C2_2 C1_2 C6_2 125.0(4) . . ?
C5_2 C1_2 C6_2 126.2(3) . . ?
C2_2 C1_2 Al2 70.4(2) . . ?
C5_2 C1_2 Al2 68.1(2) . . ?
C6_2 C1_2 Al2 125.1(3) . . ?
C1_2 C2_2 C3_2 107.7(3) . . ?
C1_2 C2_2 C7_2 125.9(3) . . ?
C3_2 C2_2 C7_2 126.3(3) . . ?
C1_2 C2_2 Al2 74.3(2) . . ?
C3_2 C2_2 Al2 66.1(2) . . ?
C7_2 C2_2 Al2 126.3(3) . . ?
C4_2 C3_2 C2_2 108.2(3) . . ?
C4_2 C3_2 C8_2 125.3(3) . . ?
C2_2 C3_2 C8_2 126.4(4) . . ?
C4_2 C3_2 Al2 70.6(2) . . ?
C2_2 C3_2 Al2 76.7(2) . . ?
C8_2 C3_2 Al2 121.7(3) . . ?
C3_2 C4_2 C5_2 107.6(3) . . ?
C3_2 C4_2 C9_2 126.1(3) . . ?
C5_2 C4_2 C9_2 126.2(4) . . ?
C3_2 C4_2 Al2 71.0(2) . . ?
C5_2 C4_2 Al2 74.6(2) . . ?
C9_2 C4_2 Al2 123.3(3) . . ?
C1_2 C5_2 C4_2 107.7(3) . . ?
C1_2 C5_2 C10_2 126.4(3) . . ?
C4_2 C5_2 C10_2 125.8(4) . . ?
C1_2 C5_2 Al2 76.0(2) . . ?
C4_2 C5_2 Al2 67.6(2) . . ?
C10_2 C5_2 Al2 125.2(3) . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_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 -0.2(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -175.8(4) . . . . ?
Al1 C1_1 C2_1 C3_1 66.4(3) . . . . ?
C5_1 C1_1 C2_1 C7_1 174.2(4) . . . . ?
C6_1 C1_1 C2_1 C7_1 -1.4(6) . . . . ?
Al1 C1_1 C2_1 C7_1 -119.2(4) . . . . ?
C5_1 C1_1 C2_1 Al1 -66.6(3) . . . . ?
C6_1 C1_1 C2_1 Al1 117.8(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.6(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 -172.6(4) . . . . ?
Al1 C2_1 C3_1 C4_1 65.3(3) . . . . ?
C1_1 C2_1 C3_1 C8_1 174.7(4) . . . . ?
C7_1 C2_1 C3_1 C8_1 0.4(7) . . . . ?
Al1 C2_1 C3_1 C8_1 -121.6(4) . . . . ?
C1_1 C2_1 C3_1 Al1 -63.7(3) . . . . ?
C7_1 C2_1 C3_1 Al1 122.0(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.4(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 -175.5(4) . . . . ?
Al1 C3_1 C4_1 C5_1 57.9(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -179.5(4) . . . . ?
C8_1 C3_1 C4_1 C9_1 7.4(7) . . . . ?
Al1 C3_1 C4_1 C9_1 -119.2(4) . . . . ?
C2_1 C3_1 C4_1 Al1 -60.3(3) . . . . ?
C8_1 C3_1 C4_1 Al1 126.6(4) . . . . ?
C3_1 C4_1 C5_1 C1_1 2.3(5) . . . . ?
C9_1 C4_1 C5_1 C1_1 179.3(4) . . . . ?
Al1 C4_1 C5_1 C1_1 59.9(3) . . . . ?
C3_1 C4_1 C5_1 C10_1 177.7(4) . . . . ?
C9_1 C4_1 C5_1 C10_1 -5.2(7) . . . . ?
Al1 C4_1 C5_1 C10_1 -124.7(4) . . . . ?
C3_1 C4_1 C5_1 Al1 -57.6(3) . . . . ?
C9_1 C4_1 C5_1 Al1 119.4(4) . . . . ?
C2_1 C1_1 C5_1 C4_1 -1.3(4) . . . . ?
C6_1 C1_1 C5_1 C4_1 174.2(4) . . . . ?
Al1 C1_1 C5_1 C4_1 -65.1(3) . . . . ?
C2_1 C1_1 C5_1 C10_1 -176.7(4) . . . . ?
C6_1 C1_1 C5_1 C10_1 -1.3(6) . . . . ?
Al1 C1_1 C5_1 C10_1 119.4(4) . . . . ?
C2_1 C1_1 C5_1 Al1 63.8(3) . . . . ?
C6_1 C1_1 C5_1 Al1 -120.7(4) . . . . ?
C5_2 C1_2 C2_2 C3_2 -0.5(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 -177.6(4) . . . . ?
Al2 C1_2 C2_2 C3_2 -57.9(3) . . . . ?
C5_2 C1_2 C2_2 C7_2 -178.8(4) . . . . ?
C6_2 C1_2 C2_2 C7_2 4.1(6) . . . . ?
Al2 C1_2 C2_2 C7_2 123.8(4) . . . . ?
C5_2 C1_2 C2_2 Al2 57.4(3) . . . . ?
C6_2 C1_2 C2_2 Al2 -119.7(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.9(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 177.4(4) . . . . ?
Al2 C2_2 C3_2 C4_2 -64.1(3) . . . . ?
C1_2 C2_2 C3_2 C8_2 -177.1(4) . . . . ?
C7_2 C2_2 C3_2 C8_2 1.2(7) . . . . ?
Al2 C2_2 C3_2 C8_2 119.8(4) . . . . ?
C1_2 C2_2 C3_2 Al2 63.2(3) . . . . ?
C7_2 C2_2 C3_2 Al2 -118.5(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 2.0(4) . . . . ?
C8_2 C3_2 C4_2 C5_2 178.2(4) . . . . ?
Al2 C3_2 C4_2 C5_2 -66.1(3) . . . . ?
C2_2 C3_2 C4_2 C9_2 -174.0(4) . . . . ?
C8_2 C3_2 C4_2 C9_2 2.2(6) . . . . ?
Al2 C3_2 C4_2 C9_2 117.9(4) . . . . ?
C2_2 C3_2 C4_2 Al2 68.1(3) . . . . ?
C8_2 C3_2 C4_2 Al2 -115.7(4) . . . . ?
C2_2 C1_2 C5_2 C4_2 1.7(4) . . . . ?
C6_2 C1_2 C5_2 C4_2 178.8(4) . . . . ?
Al2 C1_2 C5_2 C4_2 60.6(3) . . . . ?
C2_2 C1_2 C5_2 C10_2 177.5(4) . . . . ?
C6_2 C1_2 C5_2 C10_2 -5.4(7) . . . . ?
Al2 C1_2 C5_2 C10_2 -123.6(4) . . . . ?
C2_2 C1_2 C5_2 Al2 -58.8(3) . . . . ?
C6_2 C1_2 C5_2 Al2 118.2(4) . . . . ?
C3_2 C4_2 C5_2 C1_2 -2.3(4) . . . . ?
C9_2 C4_2 C5_2 C1_2 173.7(4) . . . . ?
Al2 C4_2 C5_2 C1_2 -66.0(3) . . . . ?
C3_2 C4_2 C5_2 C10_2 -178.1(4) . . . . ?
C9_2 C4_2 C5_2 C10_2 -2.2(7) . . . . ?
Al2 C4_2 C5_2 C10_2 118.1(4) . . . . ?
C3_2 C4_2 C5_2 Al2 63.7(3) . . . . ?
C9_2 C4_2 C5_2 Al2 -120.3(4) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_ALHO055
_database_code_depnum_ccdc_archive 'CCDC 1588298'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H50 Al2 Br2 N2'
_chemical_formula_sum            'C32 H50 Al2 Br2 N2'
_chemical_formula_weight         676.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6234(20)
_cell_length_b                   11.477(5)
_cell_length_c                   18.064(7)
_cell_angle_alpha                101.19(2)
_cell_angle_beta                 91.52(2)
_cell_angle_gamma                110.23(2)
_cell_volume                     1637.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.13


_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    1.372
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    2.553
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_T_max  0.6210
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 -2.00 0.0980
-1.00 0.00 2.00 0.1960
0.00 -1.00 0.00 0.0990
1.00 -2.00 -2.00 0.1380
-1.00 2.00 2.00 0.1980
1.00 -1.00 -2.00 0.1300
-1.00 -2.00 1.00 0.1040
0.00 -2.00 -1.00 0.1190
1.00 1.00 -1.00 0.0420
-1.00 -2.00 0.00 0.0960
2.00 1.00 -2.00 0.0450
0.00 1.00 1.00 0.1400
0.00 -1.00 -1.00 0.1310
2.00 1.00 0.00 0.0670
-2.00 -1.00 0.00 0.1390
1.00 2.00 2.00 0.1140
2.00 1.00 1.00 0.0810
1.00 0.00 1.00 0.1070
2.00 -1.00 -1.00 0.1130
-2.00 1.00 1.00 0.1740
1.00 0.00 2.00 0.1140
-1.00 0.00 -2.00 0.1410
1.00 -1.00 2.00 0.1320
-1.00 1.00 -2.00 0.1310
1.00 -1.00 0.00 0.1280
-1.00 1.00 0.00 0.1730
1.00 -2.00 2.00 0.1310
-1.00 2.00 -2.00 0.1020
0.00 -1.00 2.00 0.1380
0.00 1.00 -2.00 0.0580
0.00 -2.00 1.00 0.0770
0.00 2.00 -1.00 0.0700

_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            38040
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.311
_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             6463
_reflns_number_gt                5090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+1.5952P] 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         6463
_refine_ls_number_parameters     353
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.087
_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 0.78408(4) -0.08554(3) 0.37015(2) 0.02481(12) Uani 1 1 d . . . . .
C1 C 0.5748(4) 0.0356(3) 0.51728(17) 0.0134(6) Uani 1 1 d . . . . .
Al1 Al 0.67718(12) 0.07082(9) 0.42513(5) 0.0140(2) Uani 1 1 d . . . . .
Al2 Al 0.58083(12) 0.36204(9) 0.03534(5) 0.0138(2) Uani 1 1 d . . . . .
Br2 Br 0.73630(4) 0.29554(4) -0.05788(2) 0.02564(12) Uani 1 1 d . . . . .
C2 C 0.5666(4) 0.5242(3) 0.02550(18) 0.0146(6) Uani 1 1 d . . . . .
C1_1 C 0.7778(5) 0.2354(3) 0.3867(2) 0.0248(7) Uani 1 1 d . U . . .
C2_1 C 0.6941(5) 0.3090(3) 0.4317(2) 0.0269(7) Uani 1 1 d . U . . .
C3_1 C 0.7764(5) 0.3555(3) 0.5031(2) 0.0299(8) Uani 1 1 d . U . . .
C4_1 C 0.9172(5) 0.3184(4) 0.5057(2) 0.0305(8) Uani 1 1 d . U . . .
C5_1 C 0.9230(5) 0.2503(4) 0.4356(2) 0.0283(8) Uani 1 1 d . U . . .
C6_1 C 0.7824(8) 0.2228(5) 0.3018(3) 0.0616(16) Uani 1 1 d . U . . .
H6A_1 H 0.8628 0.3009 0.2915 0.092 Uiso 1 1 calc R U . . .
H6B_1 H 0.6720 0.2087 0.2782 0.092 Uiso 1 1 calc R U . . .
H6C_1 H 0.8156 0.1505 0.2807 0.092 Uiso 1 1 calc R U . . .
C7_1 C 0.5542(6) 0.3438(5) 0.4047(4) 0.0665(17) Uani 1 1 d . U . . .
H7A_1 H 0.4692 0.3299 0.4403 0.100 Uiso 1 1 calc R U . . .
H7B_1 H 0.5056 0.2909 0.3544 0.100 Uiso 1 1 calc R U . . .
H7C_1 H 0.5960 0.4336 0.4017 0.100 Uiso 1 1 calc R U . . .
C8_1 C 0.7300(9) 0.4371(4) 0.5679(3) 0.0712(18) Uani 1 1 d . U . . .
H8A_1 H 0.7896 0.4393 0.6154 0.107 Uiso 1 1 calc R U . . .
H8B_1 H 0.6100 0.4014 0.5711 0.107 Uiso 1 1 calc R U . . .
H8C_1 H 0.7602 0.5236 0.5594 0.107 Uiso 1 1 calc R U . . .
C9_1 C 1.0462(7) 0.3538(5) 0.5716(3) 0.0663(17) Uani 1 1 d . U . . .
H9A_1 H 1.1571 0.3820 0.5541 0.099 Uiso 1 1 calc R U . . .
H9B_1 H 1.0309 0.2798 0.5939 0.099 Uiso 1 1 calc R U . . .
H9C_1 H 1.0348 0.4229 0.6098 0.099 Uiso 1 1 calc R U . . .
C10_1 C 1.0665(6) 0.2145(5) 0.4070(5) 0.0762(19) Uani 1 1 d . U . . .
H10A_1 H 1.1240 0.1965 0.4484 0.114 Uiso 1 1 calc R U . . .
H10B_1 H 1.1440 0.2850 0.3883 0.114 Uiso 1 1 calc R U . . .
H10C_1 H 1.0248 0.1387 0.3657 0.114 Uiso 1 1 calc R U . . .
C1_2 C 0.7234(5) 0.3397(4) 0.13625(19) 0.0217(7) Uani 1 1 d . U . . .
C2_2 C 0.7374(5) 0.4542(4) 0.18434(19) 0.0219(7) Uani 1 1 d . U . . .
C3_2 C 0.5775(5) 0.4481(3) 0.20470(18) 0.0194(7) Uani 1 1 d . U . . .
C4_2 C 0.4629(4) 0.3315(3) 0.16836(18) 0.0164(6) Uani 1 1 d . U . . .
C5_2 C 0.5470(5) 0.2600(3) 0.12203(19) 0.0194(7) Uani 1 1 d . U . . .
C6_2 C 0.8657(6) 0.2957(6) 0.1175(2) 0.0477(12) Uani 1 1 d . U . . .
H6A_2 H 0.9092 0.2771 0.1628 0.072 Uiso 1 1 calc R U . . .
H6B_2 H 0.9538 0.3626 0.1006 0.072 Uiso 1 1 calc R U . . .
H6C_2 H 0.8269 0.2186 0.0770 0.072 Uiso 1 1 calc R U . . .
C7_2 C 0.8993(6) 0.5631(5) 0.2126(3) 0.0450(12) Uani 1 1 d . U . . .
H7A_2 H 0.8775 0.6326 0.2460 0.067 Uiso 1 1 calc R U . . .
H7B_2 H 0.9532 0.5933 0.1693 0.067 Uiso 1 1 calc R U . . .
H7C_2 H 0.9724 0.5340 0.2407 0.067 Uiso 1 1 calc R U . . .
C8_2 C 0.5353(7) 0.5485(4) 0.2576(2) 0.0386(11) Uani 1 1 d . U . . .
H8A_2 H 0.4442 0.5644 0.2330 0.058 Uiso 1 1 calc R U . . .
H8B_2 H 0.6329 0.6271 0.2700 0.058 Uiso 1 1 calc R U . . .
H8C_2 H 0.5012 0.5194 0.3041 0.058 Uiso 1 1 calc R U . . .
C9_2 C 0.2815(5) 0.2843(4) 0.1810(2) 0.0337(9) Uani 1 1 d . U . . .
H9A_2 H 0.2219 0.2066 0.1429 0.051 Uiso 1 1 calc R U . . .
H9B_2 H 0.2349 0.3496 0.1767 0.051 Uiso 1 1 calc R U . . .
H9C_2 H 0.2699 0.2660 0.2318 0.051 Uiso 1 1 calc R U . . .
C10_2 C 0.4878(6) 0.1171(4) 0.0990(2) 0.0374(10) Uani 1 1 d . U . . .
H10A_2 H 0.5216 0.0834 0.1400 0.056 Uiso 1 1 calc R U . . .
H10B_2 H 0.5369 0.0923 0.0530 0.056 Uiso 1 1 calc R U . . .
H10C_2 H 0.3664 0.0825 0.0890 0.056 Uiso 1 1 calc R U . . .
N1_3 N 0.5796(3) 0.0365(2) 0.59925(15) 0.0123(5) Uani 1 1 d . . . . .
C2_3 C 0.6478(5) 0.1729(3) 0.72972(19) 0.0212(7) Uani 1 1 d . . . . .
H2A_3 H 0.5348 0.1308 0.7437 0.025 Uiso 1 1 calc R U . . .
H2B_3 H 0.6900 0.2623 0.7585 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.7616(5) 0.1053(3) 0.75077(19) 0.0221(8) Uani 1 1 d . . . . .
H3A_3 H 0.8774 0.1534 0.7428 0.027 Uiso 1 1 calc R U . . .
H3B_3 H 0.7583 0.1017 0.8050 0.027 Uiso 1 1 calc R U . . .
C4_3 C 0.7060(5) -0.0283(3) 0.70234(19) 0.0209(7) Uani 1 1 d . . . . .
H4A_3 H 0.5954 -0.0791 0.7150 0.025 Uiso 1 1 calc R U . . .
H4B_3 H 0.7852 -0.0692 0.7136 0.025 Uiso 1 1 calc R U . . .
C5_3 C 0.6966(4) -0.0265(3) 0.61817(18) 0.0157(7) Uani 1 1 d . . . . .
H5A_3 H 0.8086 0.0198 0.6049 0.019 Uiso 1 1 calc R U . . .
H5B_3 H 0.6586 -0.1148 0.5878 0.019 Uiso 1 1 calc R U . . .
C1_3 C 0.6395(4) 0.1699(3) 0.64505(18) 0.0165(7) Uani 1 1 d . . . . .
H1A_3 H 0.5635 0.2127 0.6324 0.020 Uiso 1 1 calc R U . . .
H1B_3 H 0.7512 0.2172 0.6319 0.020 Uiso 1 1 calc R U . . .
C1_4 C 0.6506(4) 0.7248(3) 0.11984(18) 0.0172(7) Uani 1 1 d . . . . .
H1A_4 H 0.7246 0.6958 0.1484 0.021 Uiso 1 1 calc R U . . .
H1B_4 H 0.5401 0.6974 0.1391 0.021 Uiso 1 1 calc R U . . .
N1_4 N 0.6343(3) 0.6643(2) 0.03694(15) 0.0132(5) Uani 1 1 d . . . . .
C2_4 C 0.7204(4) 0.8683(3) 0.1329(2) 0.0208(7) Uani 1 1 d . . . . .
H2A_4 H 0.7300 0.9055 0.1878 0.025 Uiso 1 1 calc R U . . .
H2B_4 H 0.6436 0.8976 0.1065 0.025 Uiso 1 1 calc R U . . .
C3_4 C 0.8907(5) 0.9141(3) 0.1039(2) 0.0231(8) Uani 1 1 d . . . . .
H3A_4 H 0.9715 0.8946 0.1346 0.028 Uiso 1 1 calc R U . . .
H3B_4 H 0.9298 1.0074 0.1088 0.028 Uiso 1 1 calc R U . . .
C4_4 C 0.8800(4) 0.8486(3) 0.0209(2) 0.0215(7) Uani 1 1 d . . . . .
H4A_4 H 0.8127 0.8788 -0.0106 0.026 Uiso 1 1 calc R U . . .
H4B_4 H 0.9930 0.8718 0.0040 0.026 Uiso 1 1 calc R U . . .
C5_4 C 0.8025(4) 0.7048(3) 0.0094(2) 0.0170(7) Uani 1 1 d . . . . .
H5A_4 H 0.7933 0.6658 -0.0452 0.020 Uiso 1 1 calc R U . . .
H5B_4 H 0.8756 0.6738 0.0370 0.020 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 2.3574(13) . ?
C1 C1 1.323(7) 2_656 ?
C1 N1_3 1.478(4) . ?
C1 Al1 1.951(3) . ?
C1 Al1 2.464(3) 2_656 ?
Al1 C1_1 2.051(4) . ?
Al1 N1_3 2.113(3) 2_656 ?
Al1 C5_1 2.362(4) . ?
Al1 C1 2.464(3) 2_656 ?
Al2 C2 1.948(3) . ?
Al2 C5_2 2.100(4) . ?
Al2 N1_4 2.137(3) 2_665 ?
Al2 C1_2 2.276(4) . ?
Al2 Br2 2.3547(12) . ?
Al2 C2 2.482(3) 2_665 ?
C2 C2 1.334(7) 2_665 ?
C2 N1_4 1.478(4) . ?
C2 Al2 2.482(3) 2_665 ?
C1_1 C2_1 1.442(5) . ?
C1_1 C5_1 1.454(6) . ?
C1_1 C6_1 1.516(6) . ?
C2_1 C3_1 1.369(6) . ?
C2_1 C7_1 1.493(6) . ?
C3_1 C4_1 1.421(6) . ?
C3_1 C8_1 1.506(6) . ?
C4_1 C5_1 1.364(6) . ?
C4_1 C9_1 1.500(6) . ?
C5_1 C10_1 1.507(6) . ?
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 1.392(5) . ?
C1_2 C5_2 1.464(5) . ?
C1_2 C6_2 1.503(5) . ?
C2_2 C3_2 1.419(5) . ?
C2_2 C7_2 1.509(5) . ?
C3_2 C4_2 1.382(5) . ?
C3_2 C8_2 1.501(5) . ?
C4_2 C5_2 1.441(5) . ?
C4_2 C9_2 1.508(5) . ?
C5_2 C10_2 1.506(5) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
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 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N1_3 C1_3 1.495(4) . ?
N1_3 C5_3 1.496(4) . ?
N1_3 Al1 2.113(3) 2_656 ?
C2_3 C1_3 1.522(5) . ?
C2_3 C3_3 1.527(5) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.515(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.525(5) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_4 N1_4 1.504(4) . ?
C1_4 C2_4 1.512(5) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
N1_4 C5_4 1.493(4) . ?
N1_4 Al2 2.137(3) 2_665 ?
C2_4 C3_4 1.524(5) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.526(5) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.519(5) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 N1_3 110.4(3) 2_656 . ?
C1 C1 Al1 95.7(3) 2_656 . ?
N1_3 C1 Al1 153.4(2) . . ?
C1 C1 Al1 52.0(2) 2_656 2_656 ?
N1_3 C1 Al1 58.64(15) . 2_656 ?
Al1 C1 Al1 147.70(17) . 2_656 ?
C1 Al1 C1_1 132.53(15) . . ?
C1 Al1 N1_3 68.89(13) . 2_656 ?
C1_1 Al1 N1_3 119.89(14) . 2_656 ?
C1 Al1 Br1 112.00(10) . . ?
C1_1 Al1 Br1 111.88(12) . . ?
N1_3 Al1 Br1 99.40(8) 2_656 . ?
C1 Al1 C5_1 118.56(15) . . ?
C1_1 Al1 C5_1 37.63(15) . . ?
N1_3 Al1 C5_1 156.48(13) 2_656 . ?
Br1 Al1 C5_1 97.82(10) . . ?
C1 Al1 C1 32.30(17) . 2_656 ?
C1_1 Al1 C1 137.66(14) . 2_656 ?
N1_3 Al1 C1 36.67(10) 2_656 2_656 ?
Br1 Al1 C1 107.64(9) . 2_656 ?
C5_1 Al1 C1 147.32(13) . 2_656 ?
C2 Al2 C5_2 134.88(14) . . ?
C2 Al2 N1_4 68.50(13) . 2_665 ?
C5_2 Al2 N1_4 117.45(13) . 2_665 ?
C2 Al2 C1_2 122.93(15) . . ?
C5_2 Al2 C1_2 38.82(14) . . ?
N1_4 Al2 C1_2 156.02(13) 2_665 . ?
C2 Al2 Br2 110.39(10) . . ?
C5_2 Al2 Br2 112.44(10) . . ?
N1_4 Al2 Br2 98.41(8) 2_665 . ?
C1_2 Al2 Br2 96.48(10) . . ?
C2 Al2 C2 32.29(17) . 2_665 ?
C5_2 Al2 C2 137.87(13) . 2_665 ?
N1_4 Al2 C2 36.36(10) 2_665 2_665 ?
C1_2 Al2 C2 152.02(13) . 2_665 ?
Br2 Al2 C2 105.33(8) . 2_665 ?
C2 C2 N1_4 110.0(4) 2_665 . ?
C2 C2 Al2 96.4(3) 2_665 . ?
N1_4 C2 Al2 152.8(2) . . ?
C2 C2 Al2 51.3(2) 2_665 2_665 ?
N1_4 C2 Al2 59.03(16) . 2_665 ?
Al2 C2 Al2 147.71(17) . 2_665 ?
C2_1 C1_1 C5_1 105.1(3) . . ?
C2_1 C1_1 C6_1 123.3(4) . . ?
C5_1 C1_1 C6_1 121.3(4) . . ?
C2_1 C1_1 Al1 98.0(2) . . ?
C5_1 C1_1 Al1 82.9(2) . . ?
C6_1 C1_1 Al1 117.2(3) . . ?
C3_1 C2_1 C1_1 108.5(3) . . ?
C3_1 C2_1 C7_1 124.1(4) . . ?
C1_1 C2_1 C7_1 127.1(4) . . ?
C2_1 C3_1 C4_1 109.1(3) . . ?
C2_1 C3_1 C8_1 125.8(5) . . ?
C4_1 C3_1 C8_1 125.1(5) . . ?
C5_1 C4_1 C3_1 108.4(4) . . ?
C5_1 C4_1 C9_1 124.5(5) . . ?
C3_1 C4_1 C9_1 127.0(5) . . ?
C4_1 C5_1 C1_1 108.7(3) . . ?
C4_1 C5_1 C10_1 127.2(5) . . ?
C1_1 C5_1 C10_1 123.3(5) . . ?
C4_1 C5_1 Al1 100.8(3) . . ?
C1_1 C5_1 Al1 59.50(19) . . ?
C10_1 C5_1 Al1 112.2(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_2 107.8(3) . . ?
C2_2 C1_2 C6_2 125.0(4) . . ?
C5_2 C1_2 C6_2 125.8(4) . . ?
C2_2 C1_2 Al2 97.1(2) . . ?
C5_2 C1_2 Al2 64.05(19) . . ?
C6_2 C1_2 Al2 115.3(2) . . ?
C1_2 C2_2 C3_2 108.9(3) . . ?
C1_2 C2_2 C7_2 124.6(4) . . ?
C3_2 C2_2 C7_2 126.5(4) . . ?
C4_2 C3_2 C2_2 108.6(3) . . ?
C4_2 C3_2 C8_2 124.4(4) . . ?
C2_2 C3_2 C8_2 127.0(4) . . ?
C3_2 C4_2 C5_2 109.2(3) . . ?
C3_2 C4_2 C9_2 124.5(3) . . ?
C5_2 C4_2 C9_2 126.1(3) . . ?
C4_2 C5_2 C1_2 105.4(3) . . ?
C4_2 C5_2 C10_2 125.3(3) . . ?
C1_2 C5_2 C10_2 122.5(3) . . ?
C4_2 C5_2 Al2 96.2(2) . . ?
C1_2 C5_2 Al2 77.1(2) . . ?
C10_2 C5_2 Al2 117.7(2) . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C1 N1_3 C1_3 110.6(2) . . ?
C1 N1_3 C5_3 108.8(2) . . ?
C1_3 N1_3 C5_3 108.8(2) . . ?
C1 N1_3 Al1 84.69(18) . 2_656 ?
C1_3 N1_3 Al1 120.8(2) . 2_656 ?
C5_3 N1_3 Al1 119.7(2) . 2_656 ?
C1_3 C2_3 C3_3 110.6(3) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C3_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C3_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 108.1 . . ?
C4_3 C3_3 C2_3 109.9(3) . . ?
C4_3 C3_3 H3A_3 109.7 . . ?
C2_3 C3_3 H3A_3 109.7 . . ?
C4_3 C3_3 H3B_3 109.7 . . ?
C2_3 C3_3 H3B_3 109.7 . . ?
H3A_3 C3_3 H3B_3 108.2 . . ?
C3_3 C4_3 C5_3 111.0(3) . . ?
C3_3 C4_3 H4A_3 109.4 . . ?
C5_3 C4_3 H4A_3 109.4 . . ?
C3_3 C4_3 H4B_3 109.4 . . ?
C5_3 C4_3 H4B_3 109.4 . . ?
H4A_3 C4_3 H4B_3 108.0 . . ?
N1_3 C5_3 C4_3 111.0(3) . . ?
N1_3 C5_3 H5A_3 109.4 . . ?
C4_3 C5_3 H5A_3 109.4 . . ?
N1_3 C5_3 H5B_3 109.4 . . ?
C4_3 C5_3 H5B_3 109.4 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C1_3 C2_3 111.4(3) . . ?
N1_3 C1_3 H1A_3 109.4 . . ?
C2_3 C1_3 H1A_3 109.4 . . ?
N1_3 C1_3 H1B_3 109.4 . . ?
C2_3 C1_3 H1B_3 109.4 . . ?
H1A_3 C1_3 H1B_3 108.0 . . ?
N1_4 C1_4 C2_4 111.2(3) . . ?
N1_4 C1_4 H1A_4 109.4 . . ?
C2_4 C1_4 H1A_4 109.4 . . ?
N1_4 C1_4 H1B_4 109.4 . . ?
C2_4 C1_4 H1B_4 109.4 . . ?
H1A_4 C1_4 H1B_4 108.0 . . ?
C2 N1_4 C5_4 109.3(2) . . ?
C2 N1_4 C1_4 110.3(2) . . ?
C5_4 N1_4 C1_4 108.5(2) . . ?
C2 N1_4 Al2 84.60(18) . 2_665 ?
C5_4 N1_4 Al2 120.4(2) . 2_665 ?
C1_4 N1_4 Al2 120.3(2) . 2_665 ?
C1_4 C2_4 C3_4 111.0(3) . . ?
C1_4 C2_4 H2A_4 109.4 . . ?
C3_4 C2_4 H2A_4 109.4 . . ?
C1_4 C2_4 H2B_4 109.4 . . ?
C3_4 C2_4 H2B_4 109.4 . . ?
H2A_4 C2_4 H2B_4 108.0 . . ?
C2_4 C3_4 C4_4 109.8(3) . . ?
C2_4 C3_4 H3A_4 109.7 . . ?
C4_4 C3_4 H3A_4 109.7 . . ?
C2_4 C3_4 H3B_4 109.7 . . ?
C4_4 C3_4 H3B_4 109.7 . . ?
H3A_4 C3_4 H3B_4 108.2 . . ?
C5_4 C4_4 C3_4 111.5(3) . . ?
C5_4 C4_4 H4A_4 109.3 . . ?
C3_4 C4_4 H4A_4 109.3 . . ?
C5_4 C4_4 H4B_4 109.3 . . ?
C3_4 C4_4 H4B_4 109.3 . . ?
H4A_4 C4_4 H4B_4 108.0 . . ?
N1_4 C5_4 C4_4 111.8(3) . . ?
N1_4 C5_4 H5A_4 109.3 . . ?
C4_4 C5_4 H5A_4 109.3 . . ?
N1_4 C5_4 H5B_4 109.3 . . ?
C4_4 C5_4 H5B_4 109.3 . . ?
H5A_4 C5_4 H5B_4 107.9 . . ?

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 -4.2(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -149.4(4) . . . . ?
Al1 C1_1 C2_1 C3_1 80.5(3) . . . . ?
C5_1 C1_1 C2_1 C7_1 169.0(4) . . . . ?
C6_1 C1_1 C2_1 C7_1 23.8(6) . . . . ?
Al1 C1_1 C2_1 C7_1 -106.3(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.3(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 -171.2(4) . . . . ?
C1_1 C2_1 C3_1 C8_1 -179.9(4) . . . . ?
C7_1 C2_1 C3_1 C8_1 6.7(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.7(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 -177.1(4) . . . . ?
C2_1 C3_1 C4_1 C9_1 176.9(4) . . . . ?
C8_1 C3_1 C4_1 C9_1 -1.0(6) . . . . ?
C3_1 C4_1 C5_1 C1_1 -3.4(4) . . . . ?
C9_1 C4_1 C5_1 C1_1 -179.7(4) . . . . ?
C3_1 C4_1 C5_1 C10_1 166.6(4) . . . . ?
C9_1 C4_1 C5_1 C10_1 -9.7(7) . . . . ?
C3_1 C4_1 C5_1 Al1 -64.6(3) . . . . ?
C9_1 C4_1 C5_1 Al1 119.1(4) . . . . ?
C2_1 C1_1 C5_1 C4_1 4.7(4) . . . . ?
C6_1 C1_1 C5_1 C4_1 150.7(4) . . . . ?
Al1 C1_1 C5_1 C4_1 -91.7(3) . . . . ?
C2_1 C1_1 C5_1 C10_1 -165.8(4) . . . . ?
C6_1 C1_1 C5_1 C10_1 -19.7(6) . . . . ?
Al1 C1_1 C5_1 C10_1 97.9(4) . . . . ?
C2_1 C1_1 C5_1 Al1 96.4(3) . . . . ?
C6_1 C1_1 C5_1 Al1 -117.6(4) . . . . ?
C5_2 C1_2 C2_2 C3_2 3.1(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 -164.2(4) . . . . ?
Al2 C1_2 C2_2 C3_2 68.1(3) . . . . ?
C5_2 C1_2 C2_2 C7_2 -179.8(3) . . . . ?
C6_2 C1_2 C2_2 C7_2 12.9(6) . . . . ?
Al2 C1_2 C2_2 C7_2 -114.8(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.3(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 -178.3(3) . . . . ?
C1_2 C2_2 C3_2 C8_2 177.8(3) . . . . ?
C7_2 C2_2 C3_2 C8_2 0.7(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.2(4) . . . . ?
C8_2 C3_2 C4_2 C5_2 179.7(3) . . . . ?
C2_2 C3_2 C4_2 C9_2 174.3(3) . . . . ?
C8_2 C3_2 C4_2 C9_2 -4.8(5) . . . . ?
C3_2 C4_2 C5_2 C1_2 3.0(4) . . . . ?
C9_2 C4_2 C5_2 C1_2 -172.3(3) . . . . ?
C3_2 C4_2 C5_2 C10_2 154.2(3) . . . . ?
C9_2 C4_2 C5_2 C10_2 -21.1(6) . . . . ?
C3_2 C4_2 C5_2 Al2 -75.3(3) . . . . ?
C9_2 C4_2 C5_2 Al2 109.3(3) . . . . ?
C2_2 C1_2 C5_2 C4_2 -3.7(4) . . . . ?
C6_2 C1_2 C5_2 C4_2 163.5(3) . . . . ?
Al2 C1_2 C5_2 C4_2 -93.0(2) . . . . ?
C2_2 C1_2 C5_2 C10_2 -155.9(3) . . . . ?
C6_2 C1_2 C5_2 C10_2 11.2(5) . . . . ?
Al2 C1_2 C5_2 C10_2 114.8(3) . . . . ?
C2_2 C1_2 C5_2 Al2 89.3(3) . . . . ?
C6_2 C1_2 C5_2 Al2 -103.5(3) . . . . ?
C1 C1 N1_3 C1_3 -125.5(4) 2_656 . . . ?
Al1 C1 N1_3 C1_3 65.5(6) . . . . ?
Al1 C1 N1_3 C1_3 -121.0(2) 2_656 . . . ?
C1 C1 N1_3 C5_3 115.1(4) 2_656 . . . ?
Al1 C1 N1_3 C5_3 -53.9(6) . . . . ?
Al1 C1 N1_3 C5_3 119.6(2) 2_656 . . . ?
C1 C1 N1_3 Al1 -4.5(3) 2_656 . . 2_656 ?
Al1 C1 N1_3 Al1 -173.5(5) . . . 2_656 ?
C1_3 C2_3 C3_3 C4_3 -54.6(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 54.9(4) . . . . ?
C1 N1_3 C5_3 C4_3 -179.9(3) . . . . ?
C1_3 N1_3 C5_3 C4_3 59.6(3) . . . . ?
Al1 N1_3 C5_3 C4_3 -85.2(3) 2_656 . . . ?
C3_3 C4_3 C5_3 N1_3 -58.3(4) . . . . ?
C1 N1_3 C1_3 C2_3 -179.2(3) . . . . ?
C5_3 N1_3 C1_3 C2_3 -59.7(3) . . . . ?
Al1 N1_3 C1_3 C2_3 84.6(3) 2_656 . . . ?
C3_3 C2_3 C1_3 N1_3 57.9(4) . . . . ?
C2 C2 N1_4 C5_4 -114.3(4) 2_665 . . . ?
Al2 C2 N1_4 C5_4 51.0(6) . . . . ?
Al2 C2 N1_4 C5_4 -120.4(2) 2_665 . . . ?
C2 C2 N1_4 C1_4 126.5(4) 2_665 . . . ?
Al2 C2 N1_4 C1_4 -68.2(6) . . . . ?
Al2 C2 N1_4 C1_4 120.4(2) 2_665 . . . ?
C2 C2 N1_4 Al2 6.1(3) 2_665 . . 2_665 ?
Al2 C2 N1_4 Al2 171.4(5) . . . 2_665 ?
C2_4 C1_4 N1_4 C2 179.7(3) . . . . ?
C2_4 C1_4 N1_4 C5_4 60.1(3) . . . . ?
C2_4 C1_4 N1_4 Al2 -84.5(3) . . . 2_665 ?
N1_4 C1_4 C2_4 C3_4 -59.0(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 54.3(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 -53.0(4) . . . . ?
C2 N1_4 C5_4 C4_4 -179.0(3) . . . . ?
C1_4 N1_4 C5_4 C4_4 -58.7(4) . . . . ?
Al2 N1_4 C5_4 C4_4 85.8(3) 2_665 . . . ?
C3_4 C4_4 C5_4 N1_4 56.6(4) . . . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_AlHo095_a
_database_code_depnum_ccdc_archive 'CCDC 1588297'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-08 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         'C24 H36 Al2 Br2'
_chemical_formula_sum            'C24 H36 Al2 Br2'
_chemical_formula_weight         538.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.136(4)
_cell_length_b                   8.291(3)
_cell_length_c                   16.801(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.961(15)
_cell_angle_gamma                90
_cell_volume                     1245.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7135
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.03


_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    1.436
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.334
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3339
_exptl_absorpt_correction_T_max  0.5627
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.1130
-2.00 -2.00 1.00 0.1110
-1.00 -2.00 -2.00 0.1290
0.00 -1.00 -2.00 0.1190
0.00 1.00 2.00 0.1540
1.00 0.00 -2.00 0.0500
-1.00 0.00 2.00 0.0390
-2.00 -1.00 1.00 0.1230
1.00 -1.00 -2.00 0.1180
-1.00 1.00 2.00 0.1120
2.00 0.00 -1.00 0.1270
-2.00 0.00 1.00 0.1240
1.00 -1.00 -1.00 0.1310
2.00 -1.00 -1.00 0.1130
1.00 -1.00 0.00 0.1380
-1.00 1.00 0.00 0.1740
-2.00 1.00 -1.00 0.1560
0.00 0.00 -1.00 0.1000
1.00 1.00 -2.00 0.1290
2.00 -1.00 2.00 0.1070

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            19974
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.357
_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             2452
_reflns_number_gt                2226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+3.2511P] 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         2452
_refine_ls_number_parameters     266
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1_1 Al 0.62096(19) 0.28289(17) 0.44714(11) 0.0130(3) Uani 0.8872(18) 1 d . U
P A 1
C1_1 C 0.4764(4) 0.4362(4) 0.4762(2) 0.0156(7) Uani 0.8872(18) 1 d . U P A 1
C2_1 C 0.3127(4) 0.4050(4) 0.4441(2) 0.0177(7) Uani 0.8872(18) 1 d . U P A 1
H2A_1 H 0.2534 0.4833 0.4677 0.027 Uiso 0.8872(18) 1 calc R U P A 1
H2B_1 H 0.2879 0.2956 0.4590 0.027 Uiso 0.8872(18) 1 calc R U P A 1
H2C_1 H 0.2901 0.4160 0.3848 0.027 Uiso 0.8872(18) 1 calc R U P A 1
Br1_1 Br 0.70584(5) 0.11929(5) 0.56184(2) 0.02544(14) Uani 0.8872(18) 1 d . U P
A 1
Al1_11 Al 0.6223(18) 0.2210(17) 0.4461(11) 0.023(2) Uani 0.1128(18) 1 d . U P A
2
C1_11 C 0.472(4) 0.057(5) 0.476(3) 0.042(7) Uani 0.1128(18) 1 d . U P A 2
C2_11 C 0.318(4) 0.084(5) 0.447(3) 0.042(7) Uani 0.1128(18) 1 d . U P A 2
H2A_11 H 0.2959 0.0824 0.3874 0.063 Uiso 0.1128(18) 1 calc R U P A 2
H2B_11 H 0.2906 0.1895 0.4660 0.063 Uiso 0.1128(18) 1 calc R U P A 2
H2C_11 H 0.2606 -0.0005 0.4674 0.063 Uiso 0.1128(18) 1 calc R U P A 2
Br1_11 Br 0.7041(6) 0.3865(7) 0.5543(3) 0.0611(18) Uani 0.1128(18) 1 d . U P A
2
C1_2 C 0.7956(7) 0.2356(7) 0.3806(3) 0.0137(8) Uani 0.8872(18) 1 d . U P A 1
C2_2 C 0.6721(5) 0.1304(5) 0.3524(2) 0.0154(7) Uani 0.8872(18) 1 d . U P A 1
C3_2 C 0.5480(6) 0.2275(5) 0.3124(3) 0.0140(8) Uani 0.8872(18) 1 d . U P A 1
C4_2 C 0.5960(4) 0.3899(5) 0.3152(2) 0.0140(6) Uani 0.8872(18) 1 d . U P A 1
C5_2 C 0.7477(4) 0.3951(5) 0.3585(2) 0.0145(7) Uani 0.8872(18) 1 d . U P A 1
C6_2 C 0.9507(4) 0.1845(6) 0.4212(3) 0.0250(9) Uani 0.8872(18) 1 d . U P A 1
H6A_2 H 1.0205 0.2110 0.3860 0.037 Uiso 0.8872(18) 1 calc R U P A 1
H6B_2 H 0.9522 0.0679 0.4309 0.037 Uiso 0.8872(18) 1 calc R U P A 1
H6C_2 H 0.9807 0.2413 0.4732 0.037 Uiso 0.8872(18) 1 calc R U P A 1
C7_2 C 0.6761(5) -0.0499(5) 0.3570(3) 0.0248(8) Uani 0.8872(18) 1 d . U P A 1
H7A_2 H 0.7112 -0.0933 0.3100 0.037 Uiso 0.8872(18) 1 calc R U P A 1
H7B_2 H 0.5754 -0.0908 0.3568 0.037 Uiso 0.8872(18) 1 calc R U P A 1
H7C_2 H 0.7443 -0.0835 0.4073 0.037 Uiso 0.8872(18) 1 calc R U P A 1
C8_2 C 0.3972(4) 0.1645(5) 0.2706(2) 0.0220(8) Uani 0.8872(18) 1 d . U P A 1
H8A_2 H 0.4014 0.1295 0.2154 0.033 Uiso 0.8872(18) 1 calc R U P A 1
H8B_2 H 0.3224 0.2501 0.2679 0.033 Uiso 0.8872(18) 1 calc R U P A 1
H8C_2 H 0.3697 0.0729 0.3013 0.033 Uiso 0.8872(18) 1 calc R U P A 1
C9_2 C 0.5042(4) 0.5344(5) 0.2831(2) 0.0219(8) Uani 0.8872(18) 1 d . U P A 1
H9A_2 H 0.5653 0.6096 0.2589 0.033 Uiso 0.8872(18) 1 calc R U P A 1
H9B_2 H 0.4693 0.5880 0.3278 0.033 Uiso 0.8872(18) 1 calc R U P A 1
H9C_2 H 0.4178 0.5003 0.2416 0.033 Uiso 0.8872(18) 1 calc R U P A 1
C10_2 C 0.8413(4) 0.5450(5) 0.3733(2) 0.0231(8) Uani 0.8872(18) 1 d . U P A 1
H10A_2 H 0.8563 0.5878 0.3212 0.035 Uiso 0.8872(18) 1 calc R U P A 1
H10B_2 H 0.9385 0.5192 0.4081 0.035 Uiso 0.8872(18) 1 calc R U P A 1
H10C_2 H 0.7902 0.6258 0.4003 0.035 Uiso 0.8872(18) 1 calc R U P A 1
C1_22 C 0.597(5) 0.112(7) 0.319(2) 0.051(4) Uani 0.1128(18) 1 d . U P A 2
C2_22 C 0.735(6) 0.125(8) 0.354(2) 0.051(4) Uani 0.1128(18) 1 d . U P A 2
C3_22 C 0.788(10) 0.256(12) 0.369(3) 0.051(4) Uani 0.1128(18) 1 d . U P A 2
C4_22 C 0.681(7) 0.375(7) 0.344(3) 0.051(4) Uani 0.1128(18) 1 d . U P A 2
C5_22 C 0.551(8) 0.272(9) 0.310(4) 0.051(4) Uani 0.1128(18) 1 d . U P A 2
C6_22 C 0.496(5) -0.046(6) 0.291(2) 0.052(5) Uani 0.1128(18) 1 d . U P A 2
H6A_22 H 0.5513 -0.1197 0.2620 0.077 Uiso 0.1128(18) 1 calc R U P A 2
H6B_22 H 0.4029 -0.0133 0.2540 0.077 Uiso 0.1128(18) 1 calc R U P A 2
H6C_22 H 0.4736 -0.0994 0.3384 0.077 Uiso 0.1128(18) 1 calc R U P A 2
C7_22 C 0.824(5) -0.065(6) 0.369(2) 0.052(5) Uani 0.1128(18) 1 d . U P A 2
H7A_22 H 0.8049 -0.1255 0.3179 0.078 Uiso 0.1128(18) 1 calc R U P A 2
H7B_22 H 0.7844 -0.1254 0.4102 0.078 Uiso 0.1128(18) 1 calc R U P A 2
H7C_22 H 0.9320 -0.0498 0.3880 0.078 Uiso 0.1128(18) 1 calc R U P A 2
C8_22 C 0.963(5) 0.278(7) 0.409(3) 0.053(5) Uani 0.1128(18) 1 d . U P A 2
H8A_22 H 0.9992 0.1815 0.4412 0.080 Uiso 0.1128(18) 1 calc R U P A 2
H8B_22 H 0.9768 0.3726 0.4446 0.080 Uiso 0.1128(18) 1 calc R U P A 2
H8C_22 H 1.0196 0.2917 0.3660 0.080 Uiso 0.1128(18) 1 calc R U P A 2
C9_22 C 0.676(5) 0.534(6) 0.345(3) 0.055(5) Uani 0.1128(18) 1 d . U P A 2
H9A_22 H 0.6286 0.5740 0.2909 0.082 Uiso 0.1128(18) 1 calc R U P A 2
H9B_22 H 0.7779 0.5775 0.3603 0.082 Uiso 0.1128(18) 1 calc R U P A 2
H9C_22 H 0.6179 0.5697 0.3848 0.082 Uiso 0.1128(18) 1 calc R U P A 2
C10_22 C 0.395(5) 0.325(6) 0.268(2) 0.052(5) Uani 0.1128(18) 1 d . U P A 2
H10A_22 H 0.4022 0.3987 0.2229 0.078 Uiso 0.1128(18) 1 calc R U P A 2
H10B_22 H 0.3464 0.3803 0.3067 0.078 Uiso 0.1128(18) 1 calc R U P A 2
H10C_22 H 0.3361 0.2303 0.2458 0.078 Uiso 0.1128(18) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1_1 C1_1 1.967(4) . ?
Al1_1 C2_2 2.159(4) . ?
Al1_1 C1_2 2.165(6) . ?
Al1_1 C5_2 2.266(4) . ?
Al1_1 C3_2 2.270(5) . ?
Al1_1 Br1_1 2.3527(18) . ?
Al1_1 C4_2 2.355(4) . ?
C1_1 C1_1 1.342(7) 3_666 ?
C1_1 C2_1 1.503(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
Al1_11 C1_11 2.07(4) . ?
Al1_11 C2_22 2.18(4) . ?
Al1_11 C3_22 2.21(6) . ?
Al1_11 Br1_11 2.277(17) . ?
Al1_11 C5_22 2.29(6) . ?
Al1_11 C4_22 2.29(5) . ?
Al1_11 C1_22 2.29(4) . ?
C1_11 C1_11 1.28(8) 3_656 ?
C1_11 C2_11 1.41(5) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C1_2 C5_2 1.418(7) . ?
C1_2 C2_2 1.427(8) . ?
C1_2 C6_2 1.501(7) . ?
C2_2 C3_2 1.439(7) . ?
C2_2 C7_2 1.496(6) . ?
C3_2 C4_2 1.414(6) . ?
C3_2 C8_2 1.504(6) . ?
C4_2 C5_2 1.427(5) . ?
C4_2 C9_2 1.498(5) . ?
C5_2 C10_2 1.500(5) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
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 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_22 C2_22 1.28(7) . ?
C1_22 C5_22 1.39(8) . ?
C1_22 C6_22 1.61(7) . ?
C2_22 C3_22 1.20(11) . ?
C2_22 C7_22 1.77(7) . ?
C3_22 C4_22 1.39(10) . ?
C3_22 C8_22 1.61(10) . ?
C4_22 C9_22 1.32(7) . ?
C4_22 C5_22 1.48(10) . ?
C5_22 C10_22 1.52(8) . ?
C6_22 H6A_22 0.9800 . ?
C6_22 H6B_22 0.9800 . ?
C6_22 H6C_22 0.9800 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?
C8_22 H8A_22 0.9800 . ?
C8_22 H8B_22 0.9800 . ?
C8_22 H8C_22 0.9800 . ?
C9_22 H9A_22 0.9800 . ?
C9_22 H9B_22 0.9800 . ?
C9_22 H9C_22 0.9800 . ?
C10_22 H10A_22 0.9800 . ?
C10_22 H10B_22 0.9800 . ?
C10_22 H10C_22 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_1 C2_2 145.21(18) . . ?
C1_1 Al1_1 C1_2 148.2(2) . . ?
C2_2 Al1_1 C1_2 38.5(2) . . ?
C1_1 Al1_1 C5_2 111.04(16) . . ?
C2_2 Al1_1 C5_2 62.47(16) . . ?
C1_2 Al1_1 C5_2 37.23(18) . . ?
C1_1 Al1_1 C3_2 107.76(18) . . ?
C2_2 Al1_1 C3_2 37.81(17) . . ?
C1_2 Al1_1 C3_2 62.9(2) . . ?
C5_2 Al1_1 C3_2 60.84(17) . . ?
C1_1 Al1_1 Br1_1 107.06(13) . . ?
C2_2 Al1_1 Br1_1 100.44(13) . . ?
C1_2 Al1_1 Br1_1 99.52(15) . . ?
C5_2 Al1_1 Br1_1 130.40(13) . . ?
C3_2 Al1_1 Br1_1 132.75(13) . . ?
C1_1 Al1_1 C4_2 92.95(15) . . ?
C2_2 Al1_1 C4_2 61.31(15) . . ?
C1_2 Al1_1 C4_2 61.33(17) . . ?
C5_2 Al1_1 C4_2 35.90(13) . . ?
C3_2 Al1_1 C4_2 35.55(15) . . ?
Br1_1 Al1_1 C4_2 159.98(12) . . ?
C1_1 C1_1 C2_1 121.5(4) 3_666 . ?
C1_1 C1_1 Al1_1 120.5(4) 3_666 . ?
C2_1 C1_1 Al1_1 118.0(3) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_11 Al1_11 C2_22 112(2) . . ?
C1_11 Al1_11 C3_22 143(3) . . ?
C2_22 Al1_11 C3_22 32(3) . . ?
C1_11 Al1_11 Br1_11 109.0(14) . . ?
C2_22 Al1_11 Br1_11 131.5(17) . . ?
C3_22 Al1_11 Br1_11 104(2) . . ?
C1_11 Al1_11 C5_22 107(2) . . ?
C2_22 Al1_11 C5_22 56(2) . . ?
C3_22 Al1_11 C5_22 58(3) . . ?
Br1_11 Al1_11 C5_22 132(2) . . ?
C1_11 Al1_11 C4_22 145(2) . . ?
C2_22 Al1_11 C4_22 57(2) . . ?
C3_22 Al1_11 C4_22 36(3) . . ?
Br1_11 Al1_11 C4_22 99.9(16) . . ?
C5_22 Al1_11 C4_22 38(2) . . ?
C1_11 Al1_11 C1_22 91.5(18) . . ?
C2_22 Al1_11 C1_22 33.2(17) . . ?
C3_22 Al1_11 C1_22 57(3) . . ?
Br1_11 Al1_11 C1_22 159.5(15) . . ?
C5_22 Al1_11 C1_22 35(2) . . ?
C4_22 Al1_11 C1_22 61.0(19) . . ?
C1_11 C1_11 C2_11 125(5) 3_656 . ?
C1_11 C1_11 Al1_11 116(4) 3_656 . ?
C2_11 C1_11 Al1_11 118(3) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C5_2 C1_2 C2_2 107.7(5) . . ?
C5_2 C1_2 C6_2 126.4(5) . . ?
C2_2 C1_2 C6_2 125.8(5) . . ?
C5_2 C1_2 Al1_1 75.3(3) . . ?
C2_2 C1_2 Al1_1 70.5(3) . . ?
C6_2 C1_2 Al1_1 122.9(3) . . ?
C1_2 C2_2 C3_2 107.8(4) . . ?
C1_2 C2_2 C7_2 125.8(4) . . ?
C3_2 C2_2 C7_2 126.2(4) . . ?
C1_2 C2_2 Al1_1 71.0(3) . . ?
C3_2 C2_2 Al1_1 75.3(3) . . ?
C7_2 C2_2 Al1_1 123.6(3) . . ?
C4_2 C3_2 C2_2 108.0(4) . . ?
C4_2 C3_2 C8_2 126.4(4) . . ?
C2_2 C3_2 C8_2 125.5(4) . . ?
C4_2 C3_2 Al1_1 75.5(3) . . ?
C2_2 C3_2 Al1_1 66.9(2) . . ?
C8_2 C3_2 Al1_1 126.0(3) . . ?
C3_2 C4_2 C5_2 107.9(4) . . ?
C3_2 C4_2 C9_2 127.1(4) . . ?
C5_2 C4_2 C9_2 124.9(4) . . ?
C3_2 C4_2 Al1_1 68.9(2) . . ?
C5_2 C4_2 Al1_1 68.7(2) . . ?
C9_2 C4_2 Al1_1 125.3(2) . . ?
C1_2 C5_2 C4_2 108.7(4) . . ?
C1_2 C5_2 C10_2 126.5(4) . . ?
C4_2 C5_2 C10_2 124.7(4) . . ?
C1_2 C5_2 Al1_1 67.5(3) . . ?
C4_2 C5_2 Al1_1 75.4(2) . . ?
C10_2 C5_2 Al1_1 125.6(3) . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_22 C1_22 C5_22 103(6) . . ?
C2_22 C1_22 C6_22 131(5) . . ?
C5_22 C1_22 C6_22 127(5) . . ?
C2_22 C1_22 Al1_11 69(2) . . ?
C5_22 C1_22 Al1_11 72(3) . . ?
C6_22 C1_22 Al1_11 122(2) . . ?
C3_22 C2_22 C1_22 119(7) . . ?
C3_22 C2_22 C7_22 129(6) . . ?
C1_22 C2_22 C7_22 112(5) . . ?
C3_22 C2_22 Al1_11 75(3) . . ?
C1_22 C2_22 Al1_11 78(2) . . ?
C7_22 C2_22 Al1_11 119(2) . . ?
C2_22 C3_22 C4_22 111(8) . . ?
C2_22 C3_22 C8_22 121(8) . . ?
C4_22 C3_22 C8_22 128(8) . . ?
C2_22 C3_22 Al1_11 73(3) . . ?
C4_22 C3_22 Al1_11 75(3) . . ?
C8_22 C3_22 Al1_11 121(3) . . ?
C9_22 C4_22 C3_22 137(7) . . ?
C9_22 C4_22 C5_22 124(6) . . ?
C3_22 C4_22 C5_22 100(6) . . ?
C9_22 C4_22 Al1_11 122(3) . . ?
C3_22 C4_22 Al1_11 69(3) . . ?
C5_22 C4_22 Al1_11 71(3) . . ?
C1_22 C5_22 C4_22 108(6) . . ?
C1_22 C5_22 C10_22 124(7) . . ?
C4_22 C5_22 C10_22 128(6) . . ?
C1_22 C5_22 Al1_11 72(3) . . ?
C4_22 C5_22 Al1_11 71(3) . . ?
C10_22 C5_22 Al1_11 125(4) . . ?
C1_22 C6_22 H6A_22 109.5 . . ?
C1_22 C6_22 H6B_22 109.5 . . ?
H6A_22 C6_22 H6B_22 109.5 . . ?
C1_22 C6_22 H6C_22 109.5 . . ?
H6A_22 C6_22 H6C_22 109.5 . . ?
H6B_22 C6_22 H6C_22 109.5 . . ?
C2_22 C7_22 H7A_22 109.5 . . ?
C2_22 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
C2_22 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?
C3_22 C8_22 H8A_22 109.5 . . ?
C3_22 C8_22 H8B_22 109.5 . . ?
H8A_22 C8_22 H8B_22 109.5 . . ?
C3_22 C8_22 H8C_22 109.5 . . ?
H8A_22 C8_22 H8C_22 109.5 . . ?
H8B_22 C8_22 H8C_22 109.5 . . ?
C4_22 C9_22 H9A_22 109.5 . . ?
C4_22 C9_22 H9B_22 109.5 . . ?
H9A_22 C9_22 H9B_22 109.5 . . ?
C4_22 C9_22 H9C_22 109.5 . . ?
H9A_22 C9_22 H9C_22 109.5 . . ?
H9B_22 C9_22 H9C_22 109.5 . . ?
C5_22 C10_22 H10A_22 109.5 . . ?
C5_22 C10_22 H10B_22 109.5 . . ?
H10A_22 C10_22 H10B_22 109.5 . . ?
C5_22 C10_22 H10C_22 109.5 . . ?
H10A_22 C10_22 H10C_22 109.5 . . ?
H10B_22 C10_22 H10C_22 109.5 . . ?

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_2 C1_2 C2_2 C3_2 0.2(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 -176.0(4) . . . . ?
Al1_1 C1_2 C2_2 C3_2 66.9(3) . . . . ?
C5_2 C1_2 C2_2 C7_2 175.1(4) . . . . ?
C6_2 C1_2 C2_2 C7_2 -1.1(7) . . . . ?
Al1_1 C1_2 C2_2 C7_2 -118.2(4) . . . . ?
C5_2 C1_2 C2_2 Al1_1 -66.7(3) . . . . ?
C6_2 C1_2 C2_2 Al1_1 117.1(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.9(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 -174.0(4) . . . . ?
Al1_1 C2_2 C3_2 C4_2 64.9(3) . . . . ?
C1_2 C2_2 C3_2 C8_2 177.3(4) . . . . ?
C7_2 C2_2 C3_2 C8_2 2.4(7) . . . . ?
Al1_1 C2_2 C3_2 C8_2 -118.7(4) . . . . ?
C1_2 C2_2 C3_2 Al1_1 -64.0(3) . . . . ?
C7_2 C2_2 C3_2 Al1_1 121.1(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.6(5) . . . . ?
C8_2 C3_2 C4_2 C5_2 -178.0(4) . . . . ?
Al1_1 C3_2 C4_2 C5_2 57.7(3) . . . . ?
C2_2 C3_2 C4_2 C9_2 -178.4(4) . . . . ?
C8_2 C3_2 C4_2 C9_2 5.2(7) . . . . ?
Al1_1 C3_2 C4_2 C9_2 -119.1(4) . . . . ?
C2_2 C3_2 C4_2 Al1_1 -59.4(3) . . . . ?
C8_2 C3_2 C4_2 Al1_1 124.3(5) . . . . ?
C2_2 C1_2 C5_2 C4_2 -1.2(4) . . . . ?
C6_2 C1_2 C5_2 C4_2 175.0(4) . . . . ?
Al1_1 C1_2 C5_2 C4_2 -64.7(3) . . . . ?
C2_2 C1_2 C5_2 C10_2 -177.9(4) . . . . ?
C6_2 C1_2 C5_2 C10_2 -1.7(7) . . . . ?
Al1_1 C1_2 C5_2 C10_2 118.6(4) . . . . ?
C2_2 C1_2 C5_2 Al1_1 63.5(3) . . . . ?
C6_2 C1_2 C5_2 Al1_1 -120.3(4) . . . . ?
C3_2 C4_2 C5_2 C1_2 1.8(4) . . . . ?
C9_2 C4_2 C5_2 C1_2 178.7(3) . . . . ?
Al1_1 C4_2 C5_2 C1_2 59.7(3) . . . . ?
C3_2 C4_2 C5_2 C10_2 178.6(4) . . . . ?
C9_2 C4_2 C5_2 C10_2 -4.6(6) . . . . ?
Al1_1 C4_2 C5_2 C10_2 -123.5(4) . . . . ?
C3_2 C4_2 C5_2 Al1_1 -57.9(3) . . . . ?
C9_2 C4_2 C5_2 Al1_1 119.0(3) . . . . ?
C5_22 C1_22 C2_22 C3_22 0(2) . . . . ?
C6_22 C1_22 C2_22 C3_22 180(2) . . . . ?
Al1_11 C1_22 C2_22 C3_22 -65.2(15) . . . . ?
C5_22 C1_22 C2_22 C7_22 -178(3) . . . . ?
C6_22 C1_22 C2_22 C7_22 2(3) . . . . ?
Al1_11 C1_22 C2_22 C7_22 117(2) . . . . ?
C5_22 C1_22 C2_22 Al1_11 65(3) . . . . ?
C6_22 C1_22 C2_22 Al1_11 -115(3) . . . . ?
C1_22 C2_22 C3_22 C4_22 0(2) . . . . ?
C7_22 C2_22 C3_22 C4_22 177(3) . . . . ?
Al1_11 C2_22 C3_22 C4_22 -67(3) . . . . ?
C1_22 C2_22 C3_22 C8_22 -177(2) . . . . ?
C7_22 C2_22 C3_22 C8_22 0(3) . . . . ?
Al1_11 C2_22 C3_22 C8_22 116(3) . . . . ?
C1_22 C2_22 C3_22 Al1_11 66.7(16) . . . . ?
C7_22 C2_22 C3_22 Al1_11 -116(2) . . . . ?
C2_22 C3_22 C4_22 C9_22 -180(5) . . . . ?
C8_22 C3_22 C4_22 C9_22 -3(7) . . . . ?
Al1_11 C3_22 C4_22 C9_22 115(6) . . . . ?
C2_22 C3_22 C4_22 C5_22 0(4) . . . . ?
C8_22 C3_22 C4_22 C5_22 177(3) . . . . ?
Al1_11 C3_22 C4_22 C5_22 -65(3) . . . . ?
C2_22 C3_22 C4_22 Al1_11 65(2) . . . . ?
C8_22 C3_22 C4_22 Al1_11 -118(3) . . . . ?
C2_22 C1_22 C5_22 C4_22 0(4) . . . . ?
C6_22 C1_22 C5_22 C4_22 -180(3) . . . . ?
Al1_11 C1_22 C5_22 C4_22 63(3) . . . . ?
C2_22 C1_22 C5_22 C10_22 177(4) . . . . ?
C6_22 C1_22 C5_22 C10_22 -3(6) . . . . ?
Al1_11 C1_22 C5_22 C10_22 -120(5) . . . . ?
C2_22 C1_22 C5_22 Al1_11 -62.6(18) . . . . ?
C6_22 C1_22 C5_22 Al1_11 117(3) . . . . ?
C9_22 C4_22 C5_22 C1_22 180(4) . . . . ?
C3_22 C4_22 C5_22 C1_22 0(4) . . . . ?
Al1_11 C4_22 C5_22 C1_22 -64(3) . . . . ?
C9_22 C4_22 C5_22 C10_22 3(8) . . . . ?
C3_22 C4_22 C5_22 C10_22 -177(4) . . . . ?
Al1_11 C4_22 C5_22 C10_22 120(5) . . . . ?
C9_22 C4_22 C5_22 Al1_11 -117(4) . . . . ?
C3_22 C4_22 C5_22 Al1_11 63(2) . . . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_AlHo060_a
_database_code_depnum_ccdc_archive 'CCDC 1588299'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-08 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         'C26 H35 Al2 Br2 N'
_chemical_formula_sum            'C26 H35 Al2 Br2 N'
_chemical_formula_weight         575.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.880(6)
_cell_length_b                   14.563(9)
_cell_length_c                   10.658(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.01(4)
_cell_angle_gamma                90
_cell_volume                     1295.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1667
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.35


_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    1.475
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    3.212
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4171
_exptl_absorpt_correction_T_max  0.5867
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 0.2020
0.00 0.00 -1.00 0.0580
1.00 -2.00 2.00 0.1340
-1.00 2.00 -2.00 0.0720
1.00 -2.00 1.00 0.1730
-1.00 2.00 -1.00 0.0880
1.00 -1.00 -2.00 0.1260
0.00 1.00 -2.00 0.0820
0.00 -1.00 2.00 0.0900
1.00 0.00 -2.00 0.0980
-1.00 0.00 2.00 0.1290
1.00 1.00 -2.00 0.1110
-1.00 -1.00 2.00 0.1420
2.00 -1.00 -2.00 0.1650
0.00 2.00 -1.00 0.1080
0.00 -2.00 1.00 0.1470
2.00 1.00 -2.00 0.1240
-2.00 -1.00 2.00 0.1750
2.00 -2.00 -1.00 0.1990
-2.00 2.00 1.00 0.1390
1.00 1.00 -1.00 0.1230
-1.00 -1.00 1.00 0.1840
1.00 2.00 -1.00 0.1270
-1.00 -2.00 1.00 0.1820
0.00 1.00 0.00 0.1040
0.00 -1.00 0.00 0.1800
1.00 1.00 0.00 0.1080
2.00 2.00 1.00 0.0940
1.00 1.00 2.00 0.0640
0.00 1.00 1.00 0.0590
0.00 -1.00 -1.00 0.1360
1.00 0.00 2.00 0.0720
0.00 1.00 2.00 0.0390
-1.00 -2.00 -2.00 0.0950

_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            8828
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.441
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5026
_reflns_number_gt                3812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (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. Refined as a 2-component inversion 
twin.The structure was refined using TWIN keyword 
(matrix: twin

).
 The BASF parameter was refined to 0°.
The atomic displacement parameters of atoms XXX were restraint with RIGU 
keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds in the 
connectivity list. Standard values of 0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms XXX and YYY were restrained during refinement to 
the same value.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5026
_refine_ls_number_parameters     291
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.980
_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 0.58177(11) 0.2953(2) 0.42925(11) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.7432(9) 0.4824(6) 0.4799(8) 0.0145(19) Uani 1 1 d . . . . .
Al1 Al 0.6684(4) 0.4217(3) 0.3258(3) 0.0160(7) Uani 1 1 d . . . . .
Br2 Br 0.36962(11) 0.4950(2) 0.47587(11) 0.0211(3) Uani 1 1 d . . . . .
Al2 Al 0.6396(3) 0.4479(3) 0.5928(3) 0.0165(7) Uani 1 1 d . . . . .
C1_1 C 0.8203(12) 0.5686(7) 0.4923(11) 0.0194(12) Uani 1 1 d . U . . .
C2_1 C 0.9797(13) 0.5751(7) 0.4983(12) 0.0196(12) Uani 1 1 d . U . . .
H2_1 H 1.0368 0.5207 0.4940 0.023 Uiso 1 1 calc R U . . .
C3_1 C 1.0553(13) 0.6586(7) 0.5102(12) 0.0201(12) Uani 1 1 d . U . . .
H3_1 H 1.1624 0.6611 0.5108 0.024 Uiso 1 1 calc R U . . .
C4_1 C 0.9767(12) 0.7404(7) 0.5215(12) 0.0200(12) Uani 1 1 d . U . . .
H4_1 H 1.0301 0.7979 0.5306 0.024 Uiso 1 1 calc R U . . .
C5_1 C 0.8212(13) 0.7356(7) 0.5190(12) 0.0197(12) Uani 1 1 d . U . . .
H5_1 H 0.7670 0.7903 0.5275 0.024 Uiso 1 1 calc R U . . .
C6_1 C 0.7408(13) 0.6505(7) 0.5041(12) 0.0195(12) Uani 1 1 d . U . . .
H6_1 H 0.6331 0.6483 0.5019 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.6830(9) 0.5157(5) 0.1623(11) 0.0235(11) Uani 1 1 d D U . . .
C2_2 C 0.5222(10) 0.4872(5) 0.1388(11) 0.0235(11) Uani 1 1 d D U . . .
C3_2 C 0.5141(10) 0.3899(5) 0.1238(12) 0.0235(11) Uani 1 1 d D U . . .
C4_2 C 0.6720(9) 0.3573(6) 0.1442(12) 0.0234(11) Uani 1 1 d D U . . .
C5_2 C 0.7756(11) 0.4350(4) 0.1670(12) 0.0236(11) Uani 1 1 d D U . . .
C6_2 C 0.7405(14) 0.6121(7) 0.1705(12) 0.0260(17) Uani 1 1 d . U . . .
H6A_2 H 0.7237 0.6353 0.0803 0.039 Uiso 1 1 calc R U . . .
H6B_2 H 0.8549 0.6144 0.2235 0.039 Uiso 1 1 calc R U . . .
H6C_2 H 0.6807 0.6503 0.2130 0.039 Uiso 1 1 calc R U . . .
C7_2 C 0.3837(13) 0.5500(7) 0.1235(12) 0.0256(16) Uani 1 1 d . U . . .
H7A_2 H 0.3391 0.5709 0.0306 0.038 Uiso 1 1 calc R U . . .
H7B_2 H 0.4203 0.6031 0.1825 0.038 Uiso 1 1 calc R U . . .
H7C_2 H 0.3011 0.5171 0.1472 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.3665(13) 0.3302(8) 0.0955(12) 0.0262(16) Uani 1 1 d . U . . .
H8A_2 H 0.3192 0.3193 -0.0008 0.039 Uiso 1 1 calc R U . . .
H8B_2 H 0.2883 0.3612 0.1270 0.039 Uiso 1 1 calc R U . . .
H8C_2 H 0.3967 0.2713 0.1420 0.039 Uiso 1 1 calc R U . . .
C9_2 C 0.7214(13) 0.2595(7) 0.1312(12) 0.0253(17) Uani 1 1 d . U . . .
H9A_2 H 0.7309 0.2507 0.0430 0.038 Uiso 1 1 calc R U . . .
H9B_2 H 0.6404 0.2173 0.1415 0.038 Uiso 1 1 calc R U . . .
H9C_2 H 0.8249 0.2469 0.2006 0.038 Uiso 1 1 calc R U . . .
C10_2 C 0.9517(12) 0.4337(8) 0.1798(12) 0.0263(16) Uani 1 1 d . U . . .
H10A_2 H 1.0028 0.3784 0.2282 0.039 Uiso 1 1 calc R U . . .
H10B_2 H 1.0052 0.4883 0.2288 0.039 Uiso 1 1 calc R U . . .
H10C_2 H 0.9605 0.4336 0.0906 0.039 Uiso 1 1 calc R U . . .
C1_3 C 0.6192(11) 0.3909(5) 0.7737(12) 0.0250(11) Uani 1 1 d D U . . .
C2_3 C 0.7680(9) 0.3580(6) 0.7696(12) 0.0255(11) Uani 1 1 d D U . . .
C3_3 C 0.8751(11) 0.4329(4) 0.7844(12) 0.0261(11) Uani 1 1 d D U . . .
C4_3 C 0.7914(9) 0.5134(6) 0.7973(11) 0.0261(11) Uani 1 1 d D U . . .
C5_3 C 0.6349(10) 0.4876(5) 0.7914(11) 0.0255(11) Uani 1 1 d D U . . .
C6_3 C 0.4772(13) 0.3344(8) 0.7699(12) 0.0256(16) Uani 1 1 d . U . . .
H6A_3 H 0.3787 0.3681 0.7223 0.038 Uiso 1 1 calc R U . . .
H6B_3 H 0.4814 0.3216 0.8613 0.038 Uiso 1 1 calc R U . . .
H6C_3 H 0.4784 0.2764 0.7236 0.038 Uiso 1 1 calc R U . . .
C7_3 C 0.8100(14) 0.2563(7) 0.7612(12) 0.0277(17) Uani 1 1 d . U . . .
H7A_3 H 0.7115 0.2212 0.7188 0.042 Uiso 1 1 calc R U . . .
H7B_3 H 0.8649 0.2325 0.8513 0.042 Uiso 1 1 calc R U . . .
H7C_3 H 0.8804 0.2504 0.7081 0.042 Uiso 1 1 calc R U . . .
C8_3 C 1.0416(12) 0.4291(8) 0.7811(12) 0.0285(16) Uani 1 1 d . U . . .
H8A_3 H 1.0522 0.3760 0.7281 0.043 Uiso 1 1 calc R U . . .
H8B_3 H 1.1179 0.4233 0.8723 0.043 Uiso 1 1 calc R U . . .
H8C_3 H 1.0642 0.4855 0.7406 0.043 Uiso 1 1 calc R U . . .
C9_3 C 0.8661(14) 0.6071(8) 0.8287(13) 0.0304(17) Uani 1 1 d . U . . .
H9A_3 H 0.9441 0.6153 0.7831 0.046 Uiso 1 1 calc R U . . .
H9B_3 H 0.9204 0.6129 0.9254 0.046 Uiso 1 1 calc R U . . .
H9C_3 H 0.7825 0.6541 0.7982 0.046 Uiso 1 1 calc R U . . .
C10_3 C 0.5083(13) 0.5508(8) 0.8067(12) 0.0266(16) Uani 1 1 d . U . . .
H10A_3 H 0.5201 0.6117 0.7719 0.040 Uiso 1 1 calc R U . . .
H10B_3 H 0.5205 0.5558 0.9013 0.040 Uiso 1 1 calc R U . . .
H10C_3 H 0.4020 0.5262 0.7567 0.040 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 2.404(3) . ?
Br1 Al2 2.762(4) . ?
N1 C1_1 1.414(12) . ?
N1 Al1 1.781(9) . ?
N1 Al2 1.818(9) . ?
Al1 C4_2 2.161(12) . ?
Al1 C3_2 2.170(12) . ?
Al1 C2_2 2.191(11) . ?
Al1 C5_2 2.216(12) . ?
Al1 C1_2 2.255(11) . ?
Al1 Al2 2.967(5) . ?
Br2 Al2 2.394(3) . ?
Al2 C1_3 2.163(12) . ?
Al2 C5_3 2.209(12) . ?
Al2 C2_3 2.257(12) . ?
Al2 C4_3 2.338(11) . ?
Al2 C3_3 2.381(11) . ?
C1_1 C2_1 1.398(15) . ?
C1_1 C6_1 1.413(14) . ?
C2_1 C3_1 1.374(14) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.407(14) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.374(15) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.411(14) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C5_2 1.425(5) . ?
C1_2 C2_2 1.425(5) . ?
C1_2 C6_2 1.486(13) . ?
C2_2 C3_2 1.425(5) . ?
C2_2 C7_2 1.495(13) . ?
C3_2 C4_2 1.425(5) . ?
C3_2 C8_2 1.515(14) . ?
C4_2 C5_2 1.425(5) . ?
C4_2 C9_2 1.511(13) . ?
C5_2 C10_2 1.523(13) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
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 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_3 C2_3 1.420(6) . ?
C1_3 C5_3 1.420(6) . ?
C1_3 C6_3 1.495(14) . ?
C2_3 C3_3 1.420(6) . ?
C2_3 C7_3 1.537(13) . ?
C3_3 C4_3 1.420(6) . ?
C3_3 C8_3 1.492(14) . ?
C4_3 C5_3 1.420(6) . ?
C4_3 C9_3 1.505(14) . ?
C5_3 C10_3 1.505(14) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
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 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_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
Al1 Br1 Al2 69.72(12) . . ?
C1_1 N1 Al1 122.8(7) . . ?
C1_1 N1 Al2 121.5(7) . . ?
Al1 N1 Al2 111.1(4) . . ?
N1 Al1 C4_2 157.8(4) . . ?
N1 Al1 C3_2 158.5(3) . . ?
C4_2 Al1 C3_2 38.42(19) . . ?
N1 Al1 C2_2 122.7(4) . . ?
C4_2 Al1 C2_2 63.9(4) . . ?
C3_2 Al1 C2_2 38.15(18) . . ?
N1 Al1 C5_2 122.6(4) . . ?
C4_2 Al1 C5_2 37.98(18) . . ?
C3_2 Al1 C5_2 63.3(4) . . ?
C2_2 Al1 C5_2 62.8(4) . . ?
N1 Al1 C1_2 108.0(4) . . ?
C4_2 Al1 C1_2 63.2(4) . . ?
C3_2 Al1 C1_2 63.0(4) . . ?
C2_2 Al1 C1_2 37.36(17) . . ?
C5_2 Al1 C1_2 37.16(17) . . ?
N1 Al1 Br1 92.0(3) . . ?
C4_2 Al1 Br1 100.6(3) . . ?
C3_2 Al1 Br1 95.7(3) . . ?
C2_2 Al1 Br1 124.6(2) . . ?
C5_2 Al1 Br1 134.9(2) . . ?
C1_2 Al1 Br1 158.7(3) . . ?
N1 Al1 Al2 34.9(3) . . ?
C4_2 Al1 Al2 161.3(3) . . ?
C3_2 Al1 Al2 138.3(3) . . ?
C2_2 Al1 Al2 126.7(3) . . ?
C5_2 Al1 Al2 157.2(3) . . ?
C1_2 Al1 Al2 135.2(3) . . ?
Br1 Al1 Al2 60.83(10) . . ?
N1 Al2 C1_3 155.8(4) . . ?
N1 Al2 C5_3 137.9(4) . . ?
C1_3 Al2 C5_3 37.90(18) . . ?
N1 Al2 C2_3 119.2(3) . . ?
C1_3 Al2 C2_3 37.42(18) . . ?
C5_3 Al2 C2_3 61.4(4) . . ?
N1 Al2 C4_3 104.1(4) . . ?
C1_3 Al2 C4_3 61.5(4) . . ?
C5_3 Al2 C4_3 36.27(17) . . ?
C2_3 Al2 C4_3 59.5(4) . . ?
N1 Al2 C3_3 95.6(4) . . ?
C1_3 Al2 C3_3 61.1(4) . . ?
C5_3 Al2 C3_3 60.1(4) . . ?
C2_3 Al2 C3_3 35.54(17) . . ?
C4_3 Al2 C3_3 35.02(16) . . ?
N1 Al2 Br2 102.7(3) . . ?
C1_3 Al2 Br2 101.5(3) . . ?
C5_3 Al2 Br2 94.6(3) . . ?
C2_3 Al2 Br2 137.0(2) . . ?
C4_3 Al2 Br2 121.6(2) . . ?
C3_3 Al2 Br2 154.5(3) . . ?
N1 Al2 Br1 80.3(3) . . ?
C1_3 Al2 Br1 101.5(3) . . ?
C5_3 Al2 Br1 139.0(2) . . ?
C2_3 Al2 Br1 89.5(3) . . ?
C4_3 Al2 Br1 147.1(2) . . ?
C3_3 Al2 Br1 112.7(2) . . ?
Br2 Al2 Br1 88.02(11) . . ?
N1 Al2 Al1 34.1(3) . . ?
C1_3 Al2 Al1 150.1(3) . . ?
C5_3 Al2 Al1 171.5(2) . . ?
C2_3 Al2 Al1 122.8(3) . . ?
C4_3 Al2 Al1 137.3(3) . . ?
C3_3 Al2 Al1 118.2(3) . . ?
Br2 Al2 Al1 86.40(13) . . ?
Br1 Al2 Al1 49.45(9) . . ?
C2_1 C1_1 C6_1 117.9(9) . . ?
C2_1 C1_1 N1 120.9(9) . . ?
C6_1 C1_1 N1 121.2(9) . . ?
C3_1 C2_1 C1_1 121.2(10) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C2_1 C3_1 C4_1 121.1(9) . . ?
C2_1 C3_1 H3_1 119.4 . . ?
C4_1 C3_1 H3_1 119.4 . . ?
C5_1 C4_1 C3_1 118.7(9) . . ?
C5_1 C4_1 H4_1 120.7 . . ?
C3_1 C4_1 H4_1 120.7 . . ?
C4_1 C5_1 C6_1 120.8(10) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C1_1 120.2(9) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C1_1 C6_1 H6_1 119.9 . . ?
C5_2 C1_2 C2_2 107.3(7) . . ?
C5_2 C1_2 C6_2 126.5(7) . . ?
C2_2 C1_2 C6_2 126.1(7) . . ?
C5_2 C1_2 Al1 69.9(6) . . ?
C2_2 C1_2 Al1 68.9(6) . . ?
C6_2 C1_2 Al1 129.6(8) . . ?
C3_2 C2_2 C1_2 108.5(7) . . ?
C3_2 C2_2 C7_2 126.0(7) . . ?
C1_2 C2_2 C7_2 125.3(7) . . ?
C3_2 C2_2 Al1 70.2(6) . . ?
C1_2 C2_2 Al1 73.8(6) . . ?
C7_2 C2_2 Al1 125.1(8) . . ?
C4_2 C3_2 C2_2 107.8(7) . . ?
C4_2 C3_2 C8_2 125.3(7) . . ?
C2_2 C3_2 C8_2 126.9(7) . . ?
C4_2 C3_2 Al1 70.5(6) . . ?
C2_2 C3_2 Al1 71.7(6) . . ?
C8_2 C3_2 Al1 122.0(8) . . ?
C3_2 C4_2 C5_2 107.8(7) . . ?
C3_2 C4_2 C9_2 127.0(7) . . ?
C5_2 C4_2 C9_2 125.0(7) . . ?
C3_2 C4_2 Al1 71.1(6) . . ?
C5_2 C4_2 Al1 73.1(6) . . ?
C9_2 C4_2 Al1 125.8(9) . . ?
C1_2 C5_2 C4_2 108.5(7) . . ?
C1_2 C5_2 C10_2 125.1(7) . . ?
C4_2 C5_2 C10_2 126.0(7) . . ?
C1_2 C5_2 Al1 72.9(6) . . ?
C4_2 C5_2 Al1 68.9(6) . . ?
C10_2 C5_2 Al1 128.8(8) . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_3 C1_3 C5_3 106.8(8) . . ?
C2_3 C1_3 C6_3 126.7(8) . . ?
C5_3 C1_3 C6_3 126.3(8) . . ?
C2_3 C1_3 Al2 74.9(7) . . ?
C5_3 C1_3 Al2 72.8(6) . . ?
C6_3 C1_3 Al2 121.0(8) . . ?
C3_3 C2_3 C1_3 109.4(8) . . ?
C3_3 C2_3 C7_3 125.4(7) . . ?
C1_3 C2_3 C7_3 125.1(8) . . ?
C3_3 C2_3 Al2 77.0(6) . . ?
C1_3 C2_3 Al2 67.7(6) . . ?
C7_3 C2_3 Al2 125.0(8) . . ?
C2_3 C3_3 C4_3 106.9(7) . . ?
C2_3 C3_3 C8_3 126.9(8) . . ?
C4_3 C3_3 C8_3 126.1(7) . . ?
C2_3 C3_3 Al2 67.5(6) . . ?
C4_3 C3_3 Al2 70.8(6) . . ?
C8_3 C3_3 Al2 124.7(8) . . ?
C3_3 C4_3 C5_3 108.3(7) . . ?
C3_3 C4_3 C9_3 124.4(7) . . ?
C5_3 C4_3 C9_3 126.9(8) . . ?
C3_3 C4_3 Al2 74.2(6) . . ?
C5_3 C4_3 Al2 66.9(6) . . ?
C9_3 C4_3 Al2 130.3(8) . . ?
C4_3 C5_3 C1_3 108.5(7) . . ?
C4_3 C5_3 C10_3 126.1(8) . . ?
C1_3 C5_3 C10_3 125.3(7) . . ?
C4_3 C5_3 Al2 76.8(6) . . ?
C1_3 C5_3 Al2 69.3(6) . . ?
C10_3 C5_3 Al2 121.6(7) . . ?
C1_3 C6_3 H6A_3 109.5 . . ?
C1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C3_3 C8_3 H8A_3 109.5 . . ?
C3_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C3_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C4_3 C9_3 H9A_3 109.5 . . ?
C4_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C4_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C5_3 C10_3 H10A_3 109.5 . . ?
C5_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C5_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_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
C1_1 N1 Al1 C4_2 53.6(14) . . . . ?
Al2 N1 Al1 C4_2 -150.3(9) . . . . ?
C1_1 N1 Al1 C3_2 -70.7(14) . . . . ?
Al2 N1 Al1 C3_2 85.4(12) . . . . ?
C1_1 N1 Al1 C2_2 -47.4(8) . . . . ?
Al2 N1 Al1 C2_2 108.7(5) . . . . ?
C1_1 N1 Al1 C5_2 29.0(9) . . . . ?
Al2 N1 Al1 C5_2 -174.8(4) . . . . ?
C1_1 N1 Al1 C1_2 -9.1(8) . . . . ?
Al2 N1 Al1 C1_2 147.0(4) . . . . ?
C1_1 N1 Al1 Br1 178.3(7) . . . . ?
Al2 N1 Al1 Br1 -25.5(4) . . . . ?
C1_1 N1 Al1 Al2 -156.1(10) . . . . ?
C1_1 N1 Al2 C1_3 -84.6(11) . . . . ?
Al1 N1 Al2 C1_3 118.9(8) . . . . ?
C1_1 N1 Al2 C5_3 -18.7(10) . . . . ?
Al1 N1 Al2 C5_3 -175.2(4) . . . . ?
C1_1 N1 Al2 C2_3 -97.2(8) . . . . ?
Al1 N1 Al2 C2_3 106.3(5) . . . . ?
C1_1 N1 Al2 C4_3 -34.4(8) . . . . ?
Al1 N1 Al2 C4_3 169.0(4) . . . . ?
C1_1 N1 Al2 C3_3 -69.0(7) . . . . ?
Al1 N1 Al2 C3_3 134.5(4) . . . . ?
C1_1 N1 Al2 Br2 93.1(7) . . . . ?
Al1 N1 Al2 Br2 -63.4(4) . . . . ?
C1_1 N1 Al2 Br1 178.9(7) . . . . ?
Al1 N1 Al2 Br1 22.4(3) . . . . ?
C1_1 N1 Al2 Al1 156.5(10) . . . . ?
Al1 N1 C1_1 C2_1 -77.9(12) . . . . ?
Al2 N1 C1_1 C2_1 128.3(10) . . . . ?
Al1 N1 C1_1 C6_1 104.5(11) . . . . ?
Al2 N1 C1_1 C6_1 -49.2(13) . . . . ?
C6_1 C1_1 C2_1 C3_1 -2.4(17) . . . . ?
N1 C1_1 C2_1 C3_1 179.9(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.2(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.7(17) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.5(18) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.1(17) . . . . ?
N1 C1_1 C6_1 C5_1 178.7(10) . . . . ?
C5_2 C1_2 C2_2 C3_2 -2.3(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 173.8(11) . . . . ?
Al1 C1_2 C2_2 C3_2 -61.9(8) . . . . ?
C5_2 C1_2 C2_2 C7_2 -178.6(11) . . . . ?
C6_2 C1_2 C2_2 C7_2 -2.5(19) . . . . ?
Al1 C1_2 C2_2 C7_2 121.8(11) . . . . ?
C5_2 C1_2 C2_2 Al1 59.6(8) . . . . ?
C6_2 C1_2 C2_2 Al1 -124.3(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.7(14) . . . . ?
C7_2 C2_2 C3_2 C4_2 178.9(11) . . . . ?
Al1 C2_2 C3_2 C4_2 -61.6(8) . . . . ?
C1_2 C2_2 C3_2 C8_2 -179.1(11) . . . . ?
C7_2 C2_2 C3_2 C8_2 -3(2) . . . . ?
Al1 C2_2 C3_2 C8_2 116.7(12) . . . . ?
C1_2 C2_2 C3_2 Al1 64.2(8) . . . . ?
C7_2 C2_2 C3_2 Al1 -119.5(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2.0(14) . . . . ?
C8_2 C3_2 C4_2 C5_2 179.7(11) . . . . ?
Al1 C3_2 C4_2 C5_2 -64.4(8) . . . . ?
C2_2 C3_2 C4_2 C9_2 -176.5(12) . . . . ?
C8_2 C3_2 C4_2 C9_2 5(2) . . . . ?
Al1 C3_2 C4_2 C9_2 121.1(13) . . . . ?
C2_2 C3_2 C4_2 Al1 62.4(8) . . . . ?
C8_2 C3_2 C4_2 Al1 -115.9(12) . . . . ?
C2_2 C1_2 C5_2 C4_2 1.1(13) . . . . ?
C6_2 C1_2 C5_2 C4_2 -175.0(11) . . . . ?
Al1 C1_2 C5_2 C4_2 60.0(8) . . . . ?
C2_2 C1_2 C5_2 C10_2 175.2(10) . . . . ?
C6_2 C1_2 C5_2 C10_2 -0.8(19) . . . . ?
Al1 C1_2 C5_2 C10_2 -125.9(11) . . . . ?
C2_2 C1_2 C5_2 Al1 -59.0(8) . . . . ?
C6_2 C1_2 C5_2 Al1 125.0(12) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.6(13) . . . . ?
C9_2 C4_2 C5_2 C1_2 175.2(12) . . . . ?
Al1 C4_2 C5_2 C1_2 -62.5(8) . . . . ?
C3_2 C4_2 C5_2 C10_2 -173.5(11) . . . . ?
C9_2 C4_2 C5_2 C10_2 1.2(19) . . . . ?
Al1 C4_2 C5_2 C10_2 123.4(11) . . . . ?
C3_2 C4_2 C5_2 Al1 63.1(8) . . . . ?
C9_2 C4_2 C5_2 Al1 -122.3(12) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.0(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 -176.1(11) . . . . ?
Al2 C1_3 C2_3 C3_3 66.3(9) . . . . ?
C5_3 C1_3 C2_3 C7_3 175.7(11) . . . . ?
C6_3 C1_3 C2_3 C7_3 0(2) . . . . ?
Al2 C1_3 C2_3 C7_3 -118.0(12) . . . . ?
C5_3 C1_3 C2_3 Al2 -66.3(8) . . . . ?
C6_3 C1_3 C2_3 Al2 117.6(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.3(14) . . . . ?
C7_3 C2_3 C3_3 C4_3 -175.9(11) . . . . ?
Al2 C2_3 C3_3 C4_3 60.1(8) . . . . ?
C1_3 C2_3 C3_3 C8_3 -177.8(11) . . . . ?
C7_3 C2_3 C3_3 C8_3 7(2) . . . . ?
Al2 C2_3 C3_3 C8_3 -117.4(12) . . . . ?
C1_3 C2_3 C3_3 Al2 -60.4(8) . . . . ?
C7_3 C2_3 C3_3 Al2 123.9(13) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.4(13) . . . . ?
C8_3 C3_3 C4_3 C5_3 178.0(11) . . . . ?
Al2 C3_3 C4_3 C5_3 58.4(8) . . . . ?
C2_3 C3_3 C4_3 C9_3 173.6(11) . . . . ?
C8_3 C3_3 C4_3 C9_3 -8.8(19) . . . . ?
Al2 C3_3 C4_3 C9_3 -128.4(11) . . . . ?
C2_3 C3_3 C4_3 Al2 -58.0(8) . . . . ?
C8_3 C3_3 C4_3 Al2 119.5(12) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.5(13) . . . . ?
C9_3 C4_3 C5_3 C1_3 -173.4(11) . . . . ?
Al2 C4_3 C5_3 C1_3 62.5(8) . . . . ?
C3_3 C4_3 C5_3 C10_3 177.3(11) . . . . ?
C9_3 C4_3 C5_3 C10_3 4.4(19) . . . . ?
Al2 C4_3 C5_3 C10_3 -119.7(11) . . . . ?
C3_3 C4_3 C5_3 Al2 -63.0(8) . . . . ?
C9_3 C4_3 C5_3 Al2 124.0(12) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.3(13) . . . . ?
C6_3 C1_3 C5_3 C4_3 176.4(11) . . . . ?
Al2 C1_3 C5_3 C4_3 -67.4(8) . . . . ?
C2_3 C1_3 C5_3 C10_3 -177.5(11) . . . . ?
C6_3 C1_3 C5_3 C10_3 -1.4(19) . . . . ?
Al2 C1_3 C5_3 C10_3 114.7(11) . . . . ?
C2_3 C1_3 C5_3 Al2 67.8(8) . . . . ?
C6_3 C1_3 C5_3 Al2 -116.2(12) . . . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.129

