# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1530667'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Al-HBPh3
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H34 Al N4 O, C18 H16 B, C4 H8 O'
_chemical_formula_sum            'C37 H58 Al B N4 O2'
_chemical_formula_weight         628.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.748(8)
_cell_length_b                   11.615(9)
_cell_length_c                   15.531(12)
_cell_angle_alpha                103.493(11)
_cell_angle_beta                 107.633(10)
_cell_angle_gamma                97.170(11)
_cell_volume                     1756(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    638
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      18.30

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11357
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         25.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             6333
_reflns_number_gt                3782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXS2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0421P)²+1.9212P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6333
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.58765(12) 0.59419(10) 0.20623(8) 0.0214(3) Uani 1 1 d . . . . .
O1 O 0.4323(3) 0.5197(2) 0.19116(18) 0.0261(7) Uani 1 1 d . . . . .
O2 O 0.4245(4) 0.0508(3) 0.1028(2) 0.0494(9) Uani 1 1 d . . . . .
N1 N 0.5775(3) 0.7719(3) 0.2601(2) 0.0240(8) Uani 1 1 d . . . . .
N2 N 0.6358(3) 0.6525(3) 0.1198(2) 0.0254(8) Uani 1 1 d . . . . .
N3 N 0.6743(3) 0.4506(3) 0.1615(2) 0.0269(8) Uani 1 1 d . . . . .
N4 N 0.7309(3) 0.6202(3) 0.3316(2) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.4727(4) 0.7896(4) 0.3036(3) 0.0351(11) Uani 1 1 d . . . . .
H1A H 0.4900 0.7565 0.3576 0.053 Uiso 1 1 calc R U . . .
H1B H 0.3848 0.7477 0.2568 0.053 Uiso 1 1 calc R U . . .
H1C H 0.4743 0.8763 0.3248 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5525(4) 0.8219(4) 0.1781(3) 0.0316(10) Uani 1 1 d . . . . .
H2A H 0.5742 0.9115 0.2003 0.038 Uiso 1 1 calc R U . . .
H2B H 0.4570 0.7953 0.1380 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6384(4) 0.7776(4) 0.1215(3) 0.0301(10) Uani 1 1 d . . . . .
H3A H 0.6022 0.7844 0.0566 0.036 Uiso 1 1 calc R U . . .
H3B H 0.7309 0.8260 0.1516 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7115(4) 0.5895(4) 0.0696(3) 0.0316(10) Uani 1 1 d . . . . .
H4A H 0.8084 0.6226 0.1024 0.038 Uiso 1 1 calc R U . . .
H4B H 0.6870 0.5973 0.0047 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6763(5) 0.4588(4) 0.0675(3) 0.0327(10) Uani 1 1 d . . . . .
H5A H 0.5876 0.4200 0.0189 0.039 Uiso 1 1 calc R U . . .
H5B H 0.7428 0.4151 0.0505 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6014(5) 0.3272(4) 0.1494(3) 0.0373(11) Uani 1 1 d . . . . .
H6A H 0.5087 0.3147 0.1079 0.056 Uiso 1 1 calc R U . . .
H6B H 0.6029 0.3187 0.2110 0.056 Uiso 1 1 calc R U . . .
H6C H 0.6446 0.2667 0.1213 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8137(4) 0.4751(4) 0.2316(3) 0.0328(10) Uani 1 1 d . . . . .
H7A H 0.8782 0.4713 0.1976 0.039 Uiso 1 1 calc R U . . .
H7B H 0.8208 0.4116 0.2647 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8487(4) 0.5978(4) 0.3030(3) 0.0290(10) Uani 1 1 d . . . . .
H8A H 0.9252 0.6009 0.3591 0.035 Uiso 1 1 calc R U . . .
H8B H 0.8749 0.6615 0.2754 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7012(4) 0.5370(4) 0.3858(3) 0.0293(10) Uani 1 1 d . . . . .
H9A H 0.7776 0.5516 0.4439 0.044 Uiso 1 1 calc R U . . .
H9B H 0.6845 0.4529 0.3475 0.044 Uiso 1 1 calc R U . . .
H9C H 0.6220 0.5515 0.4018 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7559(4) 0.7474(4) 0.3918(3) 0.0300(10) Uani 1 1 d . . . . .
H10A H 0.8521 0.7758 0.4298 0.036 Uiso 1 1 calc R U . . .
H10B H 0.7052 0.7504 0.4356 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7133(4) 0.8296(4) 0.3305(3) 0.0310(10) Uani 1 1 d . . . . .
H11A H 0.7117 0.9094 0.3701 0.037 Uiso 1 1 calc R U . . .
H11B H 0.7775 0.8424 0.2977 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3663(4) 0.4594(4) 0.2392(3) 0.0293(10) Uani 1 1 d . . . . .
H12A H 0.3470 0.5198 0.2873 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4250 0.4122 0.2718 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2372(5) 0.3754(4) 0.1712(3) 0.0353(11) Uani 1 1 d . . . . .
H13A H 0.2583 0.3154 0.1238 0.042 Uiso 1 1 calc R U . . .
H13B H 0.1973 0.3304 0.2066 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1349(5) 0.4353(4) 0.1202(3) 0.0354(11) Uani 1 1 d . . . . .
H14A H 0.1768 0.4870 0.0898 0.042 Uiso 1 1 calc R U . . .
H14B H 0.1056 0.4885 0.1667 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0137(5) 0.3465(5) 0.0458(3) 0.0457(13) Uani 1 1 d . . . . .
H15A H 0.0421 0.2914 0.0008 0.069 Uiso 1 1 calc R U . . .
H15B H -0.0466 0.3910 0.0125 0.069 Uiso 1 1 calc R U . . .
H15C H -0.0329 0.2997 0.0760 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3556(6) 0.0713(5) 0.1685(4) 0.0540(15) Uani 1 1 d . . . . .
H16A H 0.3775 0.1582 0.2039 0.065 Uiso 1 1 calc R U . . .
H16B H 0.3812 0.0239 0.2141 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2060(6) 0.0306(5) 0.1109(4) 0.0593(16) Uani 1 1 d . . . . .
H17A H 0.1678 -0.0470 0.1184 0.071 Uiso 1 1 calc R U . . .
H17B H 0.1564 0.0925 0.1299 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2018(6) 0.0159(5) 0.0097(4) 0.0551(14) Uani 1 1 d . . . . .
H18A H 0.1253 -0.0481 -0.0361 0.066 Uiso 1 1 calc R U . . .
H18B H 0.1977 0.0928 -0.0071 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3326(5) -0.0203(5) 0.0149(3) 0.0476(13) Uani 1 1 d . . . . .
H19A H 0.3250 -0.1075 0.0102 0.057 Uiso 1 1 calc R U . . .
H19B H 0.3610 -0.0043 -0.0370 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6044(4) 0.2466(3) 0.4695(3) 0.0221(9) Uani 1 1 d . . . . .
C21 C 0.5344(4) 0.1280(4) 0.4468(3) 0.0251(9) Uani 1 1 d . . . . .
H21 H 0.5837 0.0671 0.4569 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3949(4) 0.0944(4) 0.4099(3) 0.0249(9) Uani 1 1 d . . . . .
H22 H 0.3511 0.0123 0.3949 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3217(4) 0.1824(4) 0.3954(3) 0.0265(9) Uani 1 1 d . . . . .
H23 H 0.2270 0.1609 0.3691 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3868(4) 0.3016(4) 0.4195(3) 0.0274(10) Uani 1 1 d . . . . .
H24 H 0.3368 0.3625 0.4107 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5257(4) 0.3325(3) 0.4566(3) 0.0231(9) Uani 1 1 d . . . . .
H25 H 0.5687 0.4152 0.4738 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8219(4) 0.2553(3) 0.4161(3) 0.0224(9) Uani 1 1 d . . . . .
C27 C 0.7584(4) 0.1631(4) 0.3322(3) 0.0267(9) Uani 1 1 d . . . . .
H27 H 0.6734 0.1168 0.3225 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8148(5) 0.1359(4) 0.2616(3) 0.0322(10) Uani 1 1 d . . . . .
H28 H 0.7689 0.0711 0.2060 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9370(4) 0.2030(4) 0.2723(3) 0.0311(10) Uani 1 1 d . . . . .
H29 H 0.9757 0.1843 0.2246 0.037 Uiso 1 1 calc R U . . .
C30 C 1.0023(4) 0.2977(4) 0.3534(3) 0.0309(10) Uani 1 1 d . . . . .
H30 H 1.0858 0.3454 0.3616 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9442(4) 0.3226(4) 0.4228(3) 0.0257(9) Uani 1 1 d . . . . .
H31 H 0.9898 0.3886 0.4777 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8344(4) 0.2150(3) 0.5814(3) 0.0234(9) Uani 1 1 d . . . . .
C33 C 0.8910(4) 0.1137(4) 0.5629(3) 0.0252(9) Uani 1 1 d . . . . .
H33 H 0.8914 0.0818 0.5009 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9460(4) 0.0579(4) 0.6302(3) 0.0277(10) Uani 1 1 d . . . . .
H34 H 0.9817 -0.0114 0.6137 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9494(4) 0.1030(4) 0.7223(3) 0.0295(10) Uani 1 1 d . . . . .
H35 H 0.9882 0.0657 0.7694 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8952(4) 0.2032(4) 0.7440(3) 0.0300(10) Uani 1 1 d . . . . .
H36 H 0.8964 0.2351 0.8064 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8392(4) 0.2574(4) 0.6750(3) 0.0251(9) Uani 1 1 d . . . . .
H37 H 0.8026 0.3261 0.6918 0.030 Uiso 1 1 calc R U . . .
B1 B 0.7664(5) 0.2844(4) 0.5047(3) 0.0234(10) Uani 1 1 d . . . . .
H1 H 0.808(4) 0.394(4) 0.547(3) 0.040(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.703(3) . ?
Al1 N2 1.812(3) . ?
Al1 N4 2.012(4) . ?
Al1 N1 2.068(4) . ?
Al1 N3 2.091(4) . ?
O1 C12 1.410(4) . ?
O2 C19 1.406(6) . ?
O2 C16 1.427(5) . ?
N1 C2 1.487(5) . ?
N1 C11 1.490(5) . ?
N1 C1 1.490(5) . ?
N2 C4 1.440(5) . ?
N2 C3 1.444(5) . ?
N3 C6 1.485(5) . ?
N3 C5 1.492(5) . ?
N3 C7 1.507(5) . ?
N4 C9 1.487(5) . ?
N4 C10 1.494(5) . ?
N4 C8 1.495(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.512(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.508(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.510(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.516(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.496(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.533(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.501(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.393(5) . ?
C20 C25 1.397(5) . ?
C20 B1 1.626(6) . ?
C21 C22 1.399(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.392(5) . ?
C26 C31 1.404(5) . ?
C26 B1 1.643(5) . ?
C27 C28 1.400(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.401(6) . ?
C32 C37 1.405(5) . ?
C32 B1 1.634(6) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
B1 H1 1.24(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 N2 126.02(16) . . ?
O1 Al1 N4 117.00(14) . . ?
N2 Al1 N4 116.98(16) . . ?
O1 Al1 N1 101.22(14) . . ?
N2 Al1 N1 83.37(14) . . ?
N4 Al1 N1 84.88(14) . . ?
O1 Al1 N3 101.53(15) . . ?
N2 Al1 N3 84.13(15) . . ?
N4 Al1 N3 83.95(14) . . ?
N1 Al1 N3 157.22(14) . . ?
C12 O1 Al1 139.7(3) . . ?
C19 O2 C16 108.4(4) . . ?
C2 N1 C11 110.5(3) . . ?
C2 N1 C1 110.0(3) . . ?
C11 N1 C1 111.0(3) . . ?
C2 N1 Al1 104.4(2) . . ?
C11 N1 Al1 104.7(2) . . ?
C1 N1 Al1 115.9(2) . . ?
C4 N2 C3 116.8(3) . . ?
C4 N2 Al1 119.8(3) . . ?
C3 N2 Al1 120.4(2) . . ?
C6 N3 C5 108.3(3) . . ?
C6 N3 C7 110.1(3) . . ?
C5 N3 C7 111.4(3) . . ?
C6 N3 Al1 116.4(3) . . ?
C5 N3 Al1 103.6(2) . . ?
C7 N3 Al1 107.0(2) . . ?
C9 N4 C10 108.2(3) . . ?
C9 N4 C8 111.0(3) . . ?
C10 N4 C8 110.9(3) . . ?
C9 N4 Al1 114.2(3) . . ?
C10 N4 Al1 110.5(3) . . ?
C8 N4 Al1 101.8(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.2(3) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C2 106.2(3) . . ?
N2 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
N2 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N2 C4 C5 105.6(3) . . ?
N2 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
N2 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N3 C5 C4 110.3(3) . . ?
N3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 111.5(3) . . ?
N3 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 C7 109.7(3) . . ?
N4 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 110.1(3) . . ?
N4 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C10 108.8(3) . . ?
N1 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O1 C12 C13 110.8(3) . . ?
O1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 115.6(4) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 113.4(4) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 106.7(4) . . ?
O2 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O2 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C18 C17 C16 103.3(4) . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C19 C18 C17 100.8(4) . . ?
C19 C18 H18A 111.6 . . ?
C17 C18 H18A 111.6 . . ?
C19 C18 H18B 111.6 . . ?
C17 C18 H18B 111.6 . . ?
H18A C18 H18B 109.4 . . ?
O2 C19 C18 105.7(4) . . ?
O2 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
O2 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C25 115.4(4) . . ?
C21 C20 B1 123.4(3) . . ?
C25 C20 B1 121.2(3) . . ?
C20 C21 C22 123.2(4) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
C27 C26 C31 115.0(3) . . ?
C27 C26 B1 124.8(3) . . ?
C31 C26 B1 120.2(4) . . ?
C26 C27 C28 122.6(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 119.3(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C26 123.5(4) . . ?
C30 C31 H31 118.2 . . ?
C26 C31 H31 118.2 . . ?
C33 C32 C37 114.8(3) . . ?
C33 C32 B1 125.8(3) . . ?
C37 C32 B1 119.4(3) . . ?
C34 C33 C32 123.3(4) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 122.7(4) . . ?
C36 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C20 B1 C32 110.6(3) . . ?
C20 B1 C26 111.7(3) . . ?
C32 B1 C26 109.9(3) . . ?
C20 B1 H1 112(2) . . ?
C32 B1 H1 105.2(19) . . ?
C26 B1 H1 107.2(19) . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-2

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1530668'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            HO-AlBPh3
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 B, C11 H26 Al N4'
_chemical_formula_sum            'C29 H42 Al B N4'
_chemical_formula_weight         484.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8159(18)
_cell_length_b                   10.726(2)
_cell_length_c                   13.269(2)
_cell_angle_alpha                87.579(4)
_cell_angle_beta                 75.801(3)
_cell_angle_gamma                83.365(3)
_cell_volume                     1345.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1456
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.59

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16590
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         26.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5563
_reflns_number_gt                4247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXS2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0046P)²+1.3113P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5563
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.18041(7) 0.16691(6) 0.80102(5) 0.01684(17) Uani 1 1 d . . . . .
H2 H 0.033(2) 0.138(2) 0.8387(18) 0.020 Uiso 1 1 d . U . . .
N1 N 0.19782(19) 0.19201(17) 0.64194(15) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.3423(2) 0.06475(18) 0.76182(15) 0.0219(4) Uani 1 1 d . . . . .
N3 N 0.2389(2) 0.16971(18) 0.94203(15) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.17448(19) 0.35698(17) 0.80444(15) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.0901(3) 0.1332(2) 0.6043(2) 0.0284(6) Uani 1 1 d . . . . .
H1A H -0.0046 0.1707 0.6395 0.043 Uiso 1 1 calc R U . . .
H1B H 0.0988 0.0428 0.6194 0.043 Uiso 1 1 calc R U . . .
H1C H 0.1049 0.1472 0.5291 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3427(2) 0.1325(2) 0.58992(19) 0.0258(5) Uani 1 1 d . . . . .
H2A H 0.4115 0.1951 0.5812 0.031 Uiso 1 1 calc R U . . .
H2B H 0.3428 0.1031 0.5202 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3856(3) 0.0221(2) 0.65562(19) 0.0263(5) Uani 1 1 d . . . . .
H3A H 0.3374 -0.0516 0.6473 0.032 Uiso 1 1 calc R U . . .
H3B H 0.4890 -0.0014 0.6351 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4222(2) 0.0198(2) 0.8364(2) 0.0252(5) Uani 1 1 d . . . . .
H4A H 0.5245 0.0064 0.8026 0.030 Uiso 1 1 calc R U . . .
H4B H 0.3913 -0.0603 0.8688 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3924(2) 0.1222(2) 0.9175(2) 0.0259(5) Uani 1 1 d . . . . .
H5A H 0.4188 0.0881 0.9814 0.031 Uiso 1 1 calc R U . . .
H5B H 0.4497 0.1920 0.8905 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1592(3) 0.0868(2) 1.02217(19) 0.0288(6) Uani 1 1 d . . . . .
H6A H 0.1798 -0.0002 0.9986 0.043 Uiso 1 1 calc R U . . .
H6B H 0.0576 0.1129 1.0333 0.043 Uiso 1 1 calc R U . . .
H6C H 0.1876 0.0931 1.0875 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2157(3) 0.3018(2) 0.97680(19) 0.0249(5) Uani 1 1 d . . . . .
H7A H 0.2758 0.3134 1.0250 0.030 Uiso 1 1 calc R U . . .
H7B H 0.1156 0.3229 1.0140 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2531(3) 0.3872(2) 0.88183(19) 0.0246(5) Uani 1 1 d . . . . .
H8A H 0.2272 0.4761 0.9024 0.030 Uiso 1 1 calc R U . . .
H8B H 0.3561 0.3747 0.8506 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0277(2) 0.4207(2) 0.8331(2) 0.0251(5) Uani 1 1 d . . . . .
H9A H -0.0171 0.3987 0.9052 0.038 Uiso 1 1 calc R U . . .
H9B H -0.0266 0.3934 0.7868 0.038 Uiso 1 1 calc R U . . .
H9C H 0.0301 0.5118 0.8264 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2456(2) 0.3948(2) 0.69610(19) 0.0242(5) Uani 1 1 d . . . . .
H10A H 0.3488 0.3707 0.6831 0.029 Uiso 1 1 calc R U . . .
H10B H 0.2290 0.4869 0.6873 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1865(3) 0.3300(2) 0.61959(19) 0.0241(5) Uani 1 1 d . . . . .
H11A H 0.0863 0.3628 0.6260 0.029 Uiso 1 1 calc R U . . .
H11B H 0.2401 0.3466 0.5477 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5250(2) 0.3557(2) 0.22907(19) 0.0233(5) Uani 1 1 d . . . . .
C13 C 0.5083(2) 0.3662(2) 0.1276(2) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.4198 0.4014 0.1164 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6172(3) 0.3269(2) 0.0415(2) 0.0306(6) Uani 1 1 d . . . . .
H14 H 0.6023 0.3355 -0.0267 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7475(3) 0.2751(2) 0.0568(2) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.8224 0.2475 -0.0006 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7656(3) 0.2646(2) 0.1560(2) 0.0286(6) Uani 1 1 d . . . . .
H16 H 0.8541 0.2295 0.1674 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6571(3) 0.3044(2) 0.2397(2) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.6736 0.2964 0.3074 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2497(2) 0.3395(2) 0.32980(19) 0.0237(5) Uani 1 1 d . . . . .
C19 C 0.2491(3) 0.2204(2) 0.2909(2) 0.0285(6) Uani 1 1 d . . . . .
H19 H 0.3368 0.1768 0.2561 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1265(3) 0.1626(2) 0.30073(19) 0.0260(5) Uani 1 1 d . . . . .
H20 H 0.1315 0.0813 0.2734 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0026(3) 0.2243(2) 0.3506(2) 0.0278(6) Uani 1 1 d . . . . .
H21 H -0.0870 0.1857 0.3583 0.033 Uiso 1 1 calc R U . . .
C22 C -0.0072(2) 0.3428(2) 0.3888(2) 0.0266(5) Uani 1 1 d . . . . .
H22 H -0.0953 0.3857 0.4236 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1153(2) 0.3995(2) 0.37692(19) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.1085 0.4824 0.4016 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3646(2) 0.5535(2) 0.3394(2) 0.0257(5) Uani 1 1 d . . . . .
C25 C 0.3695(2) 0.6172(2) 0.4281(2) 0.0275(6) Uani 1 1 d . . . . .
H25 H 0.3970 0.5708 0.4838 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3351(3) 0.7464(3) 0.4372(2) 0.0329(6) Uani 1 1 d . . . . .
H26 H 0.3385 0.7862 0.4990 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2966(3) 0.8165(2) 0.3585(2) 0.0340(6) Uani 1 1 d . . . . .
H27 H 0.2736 0.9048 0.3651 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2916(3) 0.7578(3) 0.2694(2) 0.0359(6) Uani 1 1 d . . . . .
H28 H 0.2657 0.8058 0.2138 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3241(3) 0.6295(3) 0.2606(2) 0.0307(6) Uani 1 1 d . . . . .
H29 H 0.3188 0.5910 0.1987 0.037 Uiso 1 1 calc R U . . .
B1 B 0.3958(3) 0.4003(3) 0.3298(2) 0.0237(6) Uani 1 1 d . . . . .
H1 H 0.434(3) 0.363(2) 0.405(2) 0.028 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.7993(19) . ?
Al1 N4 2.035(2) . ?
Al1 N1 2.084(2) . ?
Al1 N3 2.090(2) . ?
Al1 H2 1.47(2) . ?
N1 C1 1.485(3) . ?
N1 C11 1.494(3) . ?
N1 C2 1.501(3) . ?
N2 C4 1.442(3) . ?
N2 C3 1.446(3) . ?
N3 C7 1.484(3) . ?
N3 C6 1.485(3) . ?
N3 C5 1.494(3) . ?
N4 C9 1.488(3) . ?
N4 C8 1.493(3) . ?
N4 C10 1.497(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.522(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.523(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.387(3) . ?
C12 C13 1.394(4) . ?
C12 B1 1.645(4) . ?
C13 C14 1.401(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C18 C23 1.407(3) . ?
C18 B1 1.643(4) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.400(4) . ?
C24 C29 1.404(4) . ?
C24 B1 1.641(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
B1 H1 1.19(3) . ?

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
N2 Al1 N4 122.93(9) . . ?
N2 Al1 N1 84.66(8) . . ?
N4 Al1 N1 85.50(8) . . ?
N2 Al1 N3 83.76(8) . . ?
N4 Al1 N3 84.76(8) . . ?
N1 Al1 N3 157.55(8) . . ?
N2 Al1 H2 130.7(9) . . ?
N4 Al1 H2 106.3(9) . . ?
N1 Al1 H2 101.9(9) . . ?
N3 Al1 H2 100.2(9) . . ?
C1 N1 C11 110.41(18) . . ?
C1 N1 C2 109.53(18) . . ?
C11 N1 C2 109.99(18) . . ?
C1 N1 Al1 113.53(15) . . ?
C11 N1 Al1 107.60(14) . . ?
C2 N1 Al1 105.65(14) . . ?
C4 N2 C3 120.69(18) . . ?
C4 N2 Al1 120.65(15) . . ?
C3 N2 Al1 118.53(15) . . ?
C7 N3 C6 111.20(19) . . ?
C7 N3 C5 111.07(18) . . ?
C6 N3 C5 109.40(18) . . ?
C7 N3 Al1 107.66(14) . . ?
C6 N3 Al1 112.20(15) . . ?
C5 N3 Al1 105.15(14) . . ?
C9 N4 C8 109.68(18) . . ?
C9 N4 C10 109.70(18) . . ?
C8 N4 C10 112.12(18) . . ?
C9 N4 Al1 112.58(14) . . ?
C8 N4 Al1 107.74(14) . . ?
C10 N4 Al1 104.97(13) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.72(19) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C2 105.52(18) . . ?
N2 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
N2 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
N2 C4 C5 105.32(18) . . ?
N2 C4 H4A 110.7 . . ?
C5 C4 H4A 110.7 . . ?
N2 C4 H4B 110.7 . . ?
C5 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
N3 C5 C4 109.53(18) . . ?
N3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.69(19) . . ?
N3 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N3 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N4 C8 C7 109.05(19) . . ?
N4 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 109.19(19) . . ?
N4 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N4 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 C10 109.05(19) . . ?
N1 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C17 C12 C13 115.7(2) . . ?
C17 C12 B1 122.1(2) . . ?
C13 C12 B1 122.1(2) . . ?
C12 C13 C14 122.5(2) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 122.7(2) . . ?
C16 C17 H17 118.6 . . ?
C12 C17 H17 118.6 . . ?
C19 C18 C23 114.8(2) . . ?
C19 C18 B1 122.9(2) . . ?
C23 C18 B1 122.1(2) . . ?
C20 C19 C18 123.3(2) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 122.7(2) . . ?
C22 C23 H23 118.7 . . ?
C18 C23 H23 118.7 . . ?
C25 C24 C29 115.2(2) . . ?
C25 C24 B1 122.7(2) . . ?
C29 C24 B1 122.0(2) . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 122.7(2) . . ?
C28 C29 H29 118.6 . . ?
C24 C29 H29 118.6 . . ?
C24 B1 C18 110.19(19) . . ?
C24 B1 C12 112.7(2) . . ?
C18 B1 C12 112.0(2) . . ?
C24 B1 H1 106.9(12) . . ?
C18 B1 H1 108.2(13) . . ?
C12 B1 H1 106.5(12) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-2

#==END




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf, pentane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive'
