# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1400922'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 6'
_chemical_name_common            'compound 6'
_chemical_melting_point          ?
_chemical_formula_moiety         C51H66Al1B1F2N4O4
_chemical_formula_sum            'C51 H66 Al B F2 N4 O4'
_chemical_formula_weight         874.87

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6723(16)
_cell_length_b                   13.9091(16)
_cell_length_c                   15.8713(19)
_cell_angle_alpha                103.271(7)
_cell_angle_beta                 99.123(8)
_cell_angle_gamma                91.663(9)
_cell_volume                     2470.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7360
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      25.72

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24006
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.72
_reflns_number_total             7360
_reflns_number_gt                4308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7360
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.10019(8) 0.11235(7) 0.23469(6) 0.0267(3) Uani 1 1 d . . .
N1 N 0.0250(2) 0.2409(2) 0.25933(17) 0.0289(7) Uani 1 1 d . . .
N2 N -0.0396(2) 0.07322(19) 0.27949(17) 0.0282(7) Uani 1 1 d . . .
O1 O 0.19283(19) 0.16464(16) 0.17435(14) 0.0308(6) Uani 1 1 d . . .
O2 O 0.08472(18) -0.00421(15) 0.15722(14) 0.0286(6) Uani 1 1 d . . .
O3 O 0.19667(18) 0.10643(16) 0.33002(14) 0.0333(6) Uani 1 1 d . . .
B B 0.8954(4) 0.3569(3) 0.5519(3) 0.0351(11) Uani 1 1 d . . .
F1 F 0.93658(18) 0.42606(14) 0.63009(13) 0.0499(6) Uani 1 1 d . . .
F2 F 0.98923(16) 0.33060(14) 0.50897(13) 0.0458(6) Uani 1 1 d . . .
N3 N 0.8038(2) 0.3998(2) 0.4936(2) 0.0425(8) Uani 1 1 d . . .
N4 N 0.8363(2) 0.2652(2) 0.56992(18) 0.0350(7) Uani 1 1 d . . .
C1 C 0.2327(3) 0.2563(3) 0.1806(2) 0.0287(8) Uani 1 1 d . . .
C2 C 0.3326(3) 0.2758(2) 0.1444(2) 0.0324(9) Uani 1 1 d . . .
C3 C 0.3731(3) 0.3738(3) 0.1585(2) 0.0363(9) Uani 1 1 d . . .
H3 H 0.4400 0.3862 0.1367 0.044 Uiso 1 1 calc R . .
C4 C 0.3214(3) 0.4561(3) 0.2028(2) 0.0354(9) Uani 1 1 d . . .
C5 C 0.2228(3) 0.4357(3) 0.2340(2) 0.0355(9) Uani 1 1 d . . .
H5 H 0.1846 0.4878 0.2629 0.043 Uiso 1 1 calc R . .
C6 C 0.1776(3) 0.3378(2) 0.2236(2) 0.0293(8) Uani 1 1 d . . .
C7 C 0.0725(3) 0.3251(3) 0.2565(2) 0.0325(9) Uani 1 1 d . . .
H7 H 0.0353 0.3817 0.2775 0.039 Uiso 1 1 calc R . .
C8 C -0.0870(3) 0.2398(3) 0.2909(2) 0.0366(9) Uani 1 1 d . . .
H8A H -0.1512 0.2291 0.2421 0.044 Uiso 1 1 calc R . .
H8B H -0.0945 0.3022 0.3315 0.044 Uiso 1 1 calc R . .
C9 C -0.0863(3) 0.1553(2) 0.3368(2) 0.0368(9) Uani 1 1 d . . .
H9A H -0.0375 0.1738 0.3942 0.044 Uiso 1 1 calc R . .
H9B H -0.1644 0.1371 0.3440 0.044 Uiso 1 1 calc R . .
C10 C -0.0897(3) -0.0148(3) 0.2616(2) 0.0311(9) Uani 1 1 d . . .
H10 H -0.1531 -0.0236 0.2885 0.037 Uiso 1 1 calc R . .
C11 C -0.0555(3) -0.1002(2) 0.2035(2) 0.0271(8) Uani 1 1 d . . .
C12 C -0.1117(3) -0.1926(2) 0.1978(2) 0.0312(9) Uani 1 1 d . . .
H12 H -0.1685 -0.1962 0.2321 0.037 Uiso 1 1 calc R . .
C13 C -0.0855(3) -0.2779(2) 0.1432(2) 0.0321(9) Uani 1 1 d . . .
C14 C -0.0020(3) -0.2664(2) 0.0906(2) 0.0332(9) Uani 1 1 d . . .
H14 H 0.0158 -0.3230 0.0522 0.040 Uiso 1 1 calc R . .
C15 C 0.0558(3) -0.1782(2) 0.0913(2) 0.0297(8) Uani 1 1 d . . .
C16 C 0.0305(3) -0.0913(2) 0.1519(2) 0.0283(8) Uani 1 1 d . . .
C17 C 0.3741(3) 0.5622(3) 0.2189(3) 0.0425(10) Uani 1 1 d . . .
C18 C 0.2820(4) 0.6337(3) 0.2128(4) 0.096(2) Uani 1 1 d . . .
H18A H 0.3176 0.6986 0.2192 0.144 Uiso 1 1 calc R . .
H18B H 0.2370 0.6349 0.2586 0.144 Uiso 1 1 calc R . .
H18C H 0.2321 0.6135 0.1567 0.144 Uiso 1 1 calc R . .
C19 C 0.4415(6) 0.5900(4) 0.3106(4) 0.152(4) Uani 1 1 d . . .
H19A H 0.5156 0.5617 0.3116 0.228 Uiso 1 1 calc R . .
H19B H 0.3989 0.5653 0.3492 0.228 Uiso 1 1 calc R . .
H19C H 0.4530 0.6608 0.3298 0.228 Uiso 1 1 calc R . .
C20 C 0.4505(6) 0.5734(4) 0.1536(5) 0.142(3) Uani 1 1 d . . .
H20A H 0.4702 0.6424 0.1595 0.214 Uiso 1 1 calc R . .
H20B H 0.4099 0.5450 0.0952 0.214 Uiso 1 1 calc R . .
H20C H 0.5203 0.5401 0.1642 0.214 Uiso 1 1 calc R . .
C21 C 0.3918(3) 0.1904(3) 0.0914(3) 0.0416(10) Uani 1 1 d . . .
C22 C 0.3039(4) 0.1310(3) 0.0129(3) 0.0537(11) Uani 1 1 d . . .
H22A H 0.3421 0.0796 -0.0213 0.081 Uiso 1 1 calc R . .
H22B H 0.2731 0.1743 -0.0230 0.081 Uiso 1 1 calc R . .
H22C H 0.2417 0.1021 0.0338 0.081 Uiso 1 1 calc R . .
C23 C 0.4929(4) 0.2292(3) 0.0546(3) 0.0679(14) Uani 1 1 d . . .
H23A H 0.5267 0.1745 0.0206 0.102 Uiso 1 1 calc R . .
H23B H 0.5508 0.2650 0.1022 0.102 Uiso 1 1 calc R . .
H23C H 0.4646 0.2724 0.0178 0.102 Uiso 1 1 calc R . .
C24 C 0.4420(3) 0.1234(3) 0.1505(3) 0.0548(12) Uani 1 1 d . . .
H24A H 0.3802 0.0950 0.1723 0.082 Uiso 1 1 calc R . .
H24B H 0.4968 0.1617 0.1990 0.082 Uiso 1 1 calc R . .
H24C H 0.4804 0.0714 0.1172 0.082 Uiso 1 1 calc R . .
C25 C -0.1436(3) -0.3804(3) 0.1355(3) 0.0411(10) Uani 1 1 d . . .
C26 C -0.2119(4) -0.3800(3) 0.2099(3) 0.0803(16) Uani 1 1 d . . .
H26A H -0.1621 -0.3540 0.2653 0.120 Uiso 1 1 calc R . .
H26B H -0.2401 -0.4464 0.2070 0.120 Uiso 1 1 calc R . .
H26C H -0.2764 -0.3394 0.2043 0.120 Uiso 1 1 calc R . .
C27 C -0.2220(5) -0.4142(4) 0.0478(3) 0.100(2) Uani 1 1 d . . .
H27A H -0.2841 -0.3708 0.0443 0.150 Uiso 1 1 calc R . .
H27B H -0.2538 -0.4804 0.0415 0.150 Uiso 1 1 calc R . .
H27C H -0.1781 -0.4130 0.0018 0.150 Uiso 1 1 calc R . .
C28 C -0.0516(4) -0.4551(3) 0.1445(3) 0.0644(13) Uani 1 1 d . . .
H28A H -0.0057 -0.4592 0.0988 0.097 Uiso 1 1 calc R . .
H28B H -0.0891 -0.5189 0.1397 0.097 Uiso 1 1 calc R . .
H28C H -0.0021 -0.4340 0.2007 0.097 Uiso 1 1 calc R . .
C29 C 0.1456(3) -0.1724(2) 0.0315(2) 0.0332(9) Uani 1 1 d . . .
C30 C 0.1054(3) -0.1031(3) -0.0281(2) 0.0437(10) Uani 1 1 d . . .
H30A H 0.1590 -0.1023 -0.0680 0.066 Uiso 1 1 calc R . .
H30B H 0.1027 -0.0374 0.0071 0.066 Uiso 1 1 calc R . .
H30C H 0.0294 -0.1263 -0.0608 0.066 Uiso 1 1 calc R . .
C31 C 0.2640(3) -0.1343(3) 0.0876(2) 0.0420(10) Uani 1 1 d . . .
H31A H 0.3179 -0.1235 0.0503 0.063 Uiso 1 1 calc R . .
H31B H 0.2922 -0.1822 0.1193 0.063 Uiso 1 1 calc R . .
H31C H 0.2563 -0.0731 0.1284 0.063 Uiso 1 1 calc R . .
C32 C 0.1595(3) -0.2734(3) -0.0275(3) 0.0477(11) Uani 1 1 d . . .
H32A H 0.0857 -0.2995 -0.0628 0.071 Uiso 1 1 calc R . .
H32B H 0.1870 -0.3179 0.0081 0.071 Uiso 1 1 calc R . .
H32C H 0.2144 -0.2663 -0.0651 0.071 Uiso 1 1 calc R . .
C33 C 0.3051(3) 0.1460(3) 0.3632(2) 0.0295(8) Uani 1 1 d . . .
C34 C 0.3987(3) 0.0857(3) 0.3612(2) 0.0327(9) Uani 1 1 d . . .
H34 H 0.3856 0.0184 0.3351 0.039 Uiso 1 1 calc R . .
C35 C 0.5107(3) 0.1247(3) 0.3975(2) 0.0328(9) Uani 1 1 d . . .
H35 H 0.5717 0.0831 0.3966 0.039 Uiso 1 1 calc R . .
C36 C 0.5334(3) 0.2255(2) 0.4355(2) 0.0298(8) Uani 1 1 d . . .
C37 C 0.4397(3) 0.2857(3) 0.4375(2) 0.0364(9) Uani 1 1 d . . .
H37 H 0.4532 0.3532 0.4628 0.044 Uiso 1 1 calc R . .
C38 C 0.3273(3) 0.2468(2) 0.4028(2) 0.0339(9) Uani 1 1 d . . .
H38 H 0.2660 0.2880 0.4057 0.041 Uiso 1 1 calc R . .
C39 C 0.8176(4) 0.4803(3) 0.4622(3) 0.0611(13) Uani 1 1 d . . .
H39 H 0.8830 0.5244 0.4788 0.073 Uiso 1 1 calc R . .
C40 C 0.7211(4) 0.4887(3) 0.4015(3) 0.0767(16) Uani 1 1 d . . .
H40 H 0.7107 0.5382 0.3709 0.092 Uiso 1 1 calc R . .
C41 C 0.6436(4) 0.4094(3) 0.3951(3) 0.0609(13) Uani 1 1 d . . .
H41 H 0.5711 0.3954 0.3591 0.073 Uiso 1 1 calc R . .
C42 C 0.6943(3) 0.3538(3) 0.4530(2) 0.0395(10) Uani 1 1 d . . .
C43 C 0.6526(3) 0.2674(2) 0.4740(2) 0.0311(8) Uani 1 1 d . . .
C44 C 0.7238(3) 0.2237(2) 0.5315(2) 0.0311(8) Uani 1 1 d . . .
C45 C 0.7024(3) 0.1444(3) 0.5695(2) 0.0399(10) Uani 1 1 d . . .
H45 H 0.6342 0.1038 0.5568 0.048 Uiso 1 1 calc R . .
C46 C 0.7993(3) 0.1372(3) 0.6284(3) 0.0510(11) Uani 1 1 d . . .
H46 H 0.8095 0.0908 0.6624 0.061 Uiso 1 1 calc R . .
C47 C 0.8793(3) 0.2127(3) 0.6274(3) 0.0471(10) Uani 1 1 d . . .
H47 H 0.9528 0.2252 0.6619 0.056 Uiso 1 1 calc R . .
O101 O 0.7030(2) 0.9036(2) 0.35065(19) 0.0583(8) Uani 1 1 d . . .
C101 C 0.5692(5) 0.8945(5) 0.2197(4) 0.115(2) Uani 1 1 d . . .
H10C H 0.5699 0.9654 0.2326 0.172 Uiso 1 1 calc R . .
H10D H 0.4949 0.8665 0.1866 0.172 Uiso 1 1 calc R . .
H10E H 0.6291 0.8729 0.1860 0.172 Uiso 1 1 calc R . .
C102 C 0.5900(4) 0.8622(3) 0.3014(5) 0.089(2) Uani 1 1 d . . .
H10A H 0.5299 0.8841 0.3358 0.107 Uiso 1 1 calc R . .
H10B H 0.5877 0.7905 0.2888 0.107 Uiso 1 1 calc R . .
C103 C 0.7384(7) 0.8782(5) 0.4300(4) 0.146(3) Uani 1 1 d . . .
H10F H 0.7331 0.8067 0.4210 0.175 Uiso 1 1 calc R . .
H10G H 0.6877 0.9053 0.4711 0.175 Uiso 1 1 calc R . .
C104 C 0.8591(7) 0.9172(8) 0.4664(4) 0.219(6) Uani 1 1 d . . .
H10H H 0.9093 0.8891 0.4262 0.328 Uiso 1 1 calc R . .
H10I H 0.8826 0.9000 0.5216 0.328 Uiso 1 1 calc R . .
H10J H 0.8640 0.9879 0.4753 0.328 Uiso 1 1 calc R . .


_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
Al O3 1.757(2) . ?
Al O2 1.781(2) . ?
Al O1 1.794(2) . ?
Al N2 1.990(3) . ?
Al N1 2.000(3) . ?
N1 C7 1.294(4) . ?
N1 C8 1.472(4) . ?
N2 C10 1.291(4) . ?
N2 C9 1.464(4) . ?
O1 C1 1.321(4) . ?
O2 C16 1.329(4) . ?
O3 C33 1.341(4) . ?
B F1 1.390(4) . ?
B F2 1.394(4) . ?
B N3 1.528(5) . ?
B N4 1.536(5) . ?
N3 C39 1.341(4) . ?
N3 C42 1.400(4) . ?
N4 C47 1.341(4) . ?
N4 C44 1.403(4) . ?
C1 C6 1.411(5) . ?
C1 C2 1.424(4) . ?
C2 C3 1.386(4) . ?
C2 C21 1.540(5) . ?
C3 C4 1.405(5) . ?
C4 C5 1.370(5) . ?
C4 C17 1.532(5) . ?
C5 C6 1.409(4) . ?
C6 C7 1.428(4) . ?
C8 C9 1.519(5) . ?
C10 C11 1.435(4) . ?
C11 C12 1.403(4) . ?
C11 C16 1.413(4) . ?
C12 C13 1.372(5) . ?
C13 C14 1.408(5) . ?
C13 C25 1.531(5) . ?
C14 C15 1.380(4) . ?
C15 C16 1.431(5) . ?
C15 C29 1.533(5) . ?
C17 C18 1.492(6) . ?
C17 C19 1.499(6) . ?
C17 C20 1.501(6) . ?
C21 C23 1.533(5) . ?
C21 C24 1.534(5) . ?
C21 C22 1.537(5) . ?
C25 C27 1.505(5) . ?
C25 C26 1.525(5) . ?
C25 C28 1.530(5) . ?
C29 C31 1.528(5) . ?
C29 C32 1.529(5) . ?
C29 C30 1.532(5) . ?
C33 C38 1.396(4) . ?
C33 C34 1.396(5) . ?
C34 C35 1.382(4) . ?
C35 C36 1.391(4) . ?
C36 C37 1.397(5) . ?
C36 C43 1.473(4) . ?
C37 C38 1.383(5) . ?
C39 C40 1.388(6) . ?
C40 C41 1.381(5) . ?
C41 C42 1.405(5) . ?
C42 C43 1.412(5) . ?
C43 C44 1.392(5) . ?
C44 C45 1.407(5) . ?
C45 C46 1.370(5) . ?
C46 C47 1.390(5) . ?
O101 C103 1.389(6) . ?
O101 C102 1.451(6) . ?
C101 C102 1.454(7) . ?
C103 C104 1.472(11) . ?

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
O3 Al O2 110.10(11) . . ?
O3 Al O1 102.30(11) . . ?
O2 Al O1 91.97(10) . . ?
O3 Al N2 93.88(11) . . ?
O2 Al N2 89.41(11) . . ?
O1 Al N2 162.17(12) . . ?
O3 Al N1 107.86(11) . . ?
O2 Al N1 140.88(11) . . ?
O1 Al N1 88.94(11) . . ?
N2 Al N1 78.91(11) . . ?
C7 N1 C8 118.5(3) . . ?
C7 N1 Al 124.4(2) . . ?
C8 N1 Al 116.8(2) . . ?
C10 N2 C9 120.1(3) . . ?
C10 N2 Al 125.9(2) . . ?
C9 N2 Al 114.0(2) . . ?
C1 O1 Al 132.6(2) . . ?
C16 O2 Al 134.1(2) . . ?
C33 O3 Al 132.2(2) . . ?
F1 B F2 108.2(3) . . ?
F1 B N3 110.7(3) . . ?
F2 B N3 110.0(3) . . ?
F1 B N4 110.6(3) . . ?
F2 B N4 110.5(3) . . ?
N3 B N4 106.8(3) . . ?
C39 N3 C42 107.0(3) . . ?
C39 N3 B 127.0(3) . . ?
C42 N3 B 125.4(3) . . ?
C47 N4 C44 107.2(3) . . ?
C47 N4 B 127.0(3) . . ?
C44 N4 B 125.7(3) . . ?
O1 C1 C6 120.8(3) . . ?
O1 C1 C2 121.0(3) . . ?
C6 C1 C2 118.1(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C21 121.9(3) . . ?
C1 C2 C21 120.6(3) . . ?
C2 C3 C4 125.5(3) . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 C17 121.6(3) . . ?
C3 C4 C17 122.4(3) . . ?
C4 C5 C6 121.8(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 C7 117.2(3) . . ?
C1 C6 C7 121.7(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C8 C9 106.0(3) . . ?
N2 C9 C8 105.3(3) . . ?
N2 C10 C11 125.4(3) . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 C10 118.3(3) . . ?
C16 C11 C10 121.0(3) . . ?
C13 C12 C11 122.2(3) . . ?
C12 C13 C14 115.8(3) . . ?
C12 C13 C25 124.0(3) . . ?
C14 C13 C25 120.2(3) . . ?
C15 C14 C13 125.6(3) . . ?
C14 C15 C16 117.2(3) . . ?
C14 C15 C29 122.1(3) . . ?
C16 C15 C29 120.7(3) . . ?
O2 C16 C11 121.2(3) . . ?
O2 C16 C15 120.4(3) . . ?
C11 C16 C15 118.4(3) . . ?
C18 C17 C19 107.6(5) . . ?
C18 C17 C20 106.8(4) . . ?
C19 C17 C20 110.8(5) . . ?
C18 C17 C4 111.5(3) . . ?
C19 C17 C4 107.6(3) . . ?
C20 C17 C4 112.5(3) . . ?
C23 C21 C24 107.3(3) . . ?
C23 C21 C22 107.3(3) . . ?
C24 C21 C22 110.7(3) . . ?
C23 C21 C2 111.4(3) . . ?
C24 C21 C2 110.1(3) . . ?
C22 C21 C2 109.8(3) . . ?
C27 C25 C26 110.5(4) . . ?
C27 C25 C28 109.4(4) . . ?
C26 C25 C28 105.4(3) . . ?
C27 C25 C13 109.7(3) . . ?
C26 C25 C13 111.5(3) . . ?
C28 C25 C13 110.3(3) . . ?
C31 C29 C32 107.9(3) . . ?
C31 C29 C30 110.5(3) . . ?
C32 C29 C30 107.6(3) . . ?
C31 C29 C15 109.6(3) . . ?
C32 C29 C15 112.0(3) . . ?
C30 C29 C15 109.1(3) . . ?
O3 C33 C38 121.5(3) . . ?
O3 C33 C34 120.1(3) . . ?
C38 C33 C34 118.4(3) . . ?
C35 C34 C33 120.9(3) . . ?
C34 C35 C36 120.9(3) . . ?
C35 C36 C37 118.2(3) . . ?
C35 C36 C43 121.0(3) . . ?
C37 C36 C43 120.7(3) . . ?
C38 C37 C36 121.1(3) . . ?
C37 C38 C33 120.5(3) . . ?
N3 C39 C40 110.8(3) . . ?
C41 C40 C39 106.9(4) . . ?
C40 C41 C42 107.3(4) . . ?
N3 C42 C41 107.9(3) . . ?
N3 C42 C43 120.8(3) . . ?
C41 C42 C43 131.3(3) . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 C36 120.9(3) . . ?
C42 C43 C36 119.3(3) . . ?
C43 C44 N4 120.8(3) . . ?
C43 C44 C45 131.9(3) . . ?
N4 C44 C45 107.0(3) . . ?
C46 C45 C44 108.4(3) . . ?
C45 C46 C47 106.5(3) . . ?
N4 C47 C46 110.9(3) . . ?
C103 O101 C102 117.0(5) . . ?
O101 C102 C101 109.3(4) . . ?
O101 C103 C104 109.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.72
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.091
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methyl chloride, diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1400923'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 7'
_chemical_name_common            'compound 7'
_chemical_melting_point          ?
_chemical_formula_moiety         C51H64Al1B1F4N4O4
_chemical_formula_sum            'C51 H64 Al B F4 N4 O4'
_chemical_formula_weight         910.85

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.038(2)
_cell_length_b                   14.150(3)
_cell_length_c                   16.086(3)
_cell_angle_alpha                102.959(14)
_cell_angle_beta                 99.494(14)
_cell_angle_gamma                92.294(14)
_cell_volume                     2625.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5045
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.36

_exptl_crystal_description       Cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17625
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.36
_reflns_number_total             5045
_reflns_number_gt                3572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.6732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5045
_refine_ls_number_parameters     631
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.004

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.39216(9) 0.88578(9) 0.76630(7) 0.0439(4) Uani 1 1 d . . .
O1 O 0.4068(2) 1.0018(2) 0.84124(16) 0.0476(7) Uani 1 1 d . . .
O2 O 0.2990(2) 0.8345(2) 0.82453(17) 0.0518(8) Uani 1 1 d . . .
N1 N 0.5284(2) 0.9263(3) 0.7223(2) 0.0464(9) Uani 1 1 d . . .
N2 N 0.4672(2) 0.7608(3) 0.7460(2) 0.0476(9) Uani 1 1 d . . .
C1 C 0.4609(3) 1.0884(3) 0.8478(2) 0.0423(10) Uani 1 1 d . . .
C2 C 0.4369(3) 1.1736(3) 0.9073(2) 0.0475(11) Uani 1 1 d . . .
C3 C 0.4949(3) 1.2612(3) 0.9092(3) 0.0550(12) Uani 1 1 d . . .
H3 H 0.4783 1.3164 0.9474 0.066 Uiso 1 1 calc R . .
C4 C 0.5773(3) 1.2739(3) 0.8579(3) 0.0544(12) Uani 1 1 d . A .
C5 C 0.6012(3) 1.1896(3) 0.8030(3) 0.0519(12) Uani 1 1 d . . .
H5 H 0.6561 1.1936 0.7692 0.062 Uiso 1 1 calc R . .
C6 C 0.5452(3) 1.0977(3) 0.7966(2) 0.0450(11) Uani 1 1 d . . .
C7 C 0.5784(3) 1.0134(4) 0.7389(3) 0.0512(12) Uani 1 1 d . . .
H7 H 0.6395 1.0222 0.7121 0.061 Uiso 1 1 calc R . .
C8 C 0.5736(3) 0.8441(3) 0.6662(3) 0.0579(12) Uani 1 1 d . . .
H8A H 0.6492 0.8624 0.6587 0.069 Uiso 1 1 calc R . .
H8B H 0.5254 0.8246 0.6096 0.069 Uiso 1 1 calc R . .
C9 C 0.5753(3) 0.7618(3) 0.7134(3) 0.0631(13) Uani 1 1 d . . .
H9A H 0.5815 0.7001 0.6740 0.076 Uiso 1 1 calc R . .
H9B H 0.6388 0.7733 0.7611 0.076 Uiso 1 1 calc R . .
C10 C 0.4192(3) 0.6772(4) 0.7480(3) 0.0549(12) Uani 1 1 d . . .
H10 H 0.4547 0.6219 0.7268 0.066 Uiso 1 1 calc R . .
C11 C 0.3164(3) 0.6624(3) 0.7799(3) 0.0491(11) Uani 1 1 d . . .
C12 C 0.2725(4) 0.5657(3) 0.7707(3) 0.0609(13) Uani 1 1 d . . .
H12 H 0.3106 0.5149 0.7439 0.073 Uiso 1 1 calc R . .
C13 C 0.1753(4) 0.5436(3) 0.7999(3) 0.0608(13) Uani 1 1 d . . .
C14 C 0.1234(4) 0.6245(4) 0.8416(3) 0.0613(13) Uani 1 1 d . . .
H14 H 0.0581 0.6117 0.8624 0.074 Uiso 1 1 calc R . .
C15 C 0.1621(3) 0.7227(3) 0.8544(3) 0.0560(12) Uani 1 1 d . . .
C16 C 0.2601(3) 0.7429(3) 0.8195(3) 0.0493(11) Uani 1 1 d . . .
C17 C 0.6369(4) 1.3756(4) 0.8669(4) 0.0687(14) Uani 1 1 d . . .
C18 C 0.7048(10) 1.4123(7) 0.9575(7) 0.141(6) Uani 0.802(15) 1 d P A 1
H18A H 0.7416 1.4753 0.9625 0.211 Uiso 0.802(15) 1 calc PR A 1
H18B H 0.7606 1.3679 0.9684 0.211 Uiso 0.802(15) 1 calc PR A 1
H18C H 0.6552 1.4170 0.9991 0.211 Uiso 0.802(15) 1 calc PR A 1
C19 C 0.7107(9) 1.3749(6) 0.7955(7) 0.133(5) Uani 0.802(15) 1 d P A 1
H19A H 0.7407 1.4400 0.7995 0.200 Uiso 0.802(15) 1 calc PR A 1
H19B H 0.6650 1.3499 0.7393 0.200 Uiso 0.802(15) 1 calc PR A 1
H19C H 0.7718 1.3345 0.8037 0.200 Uiso 0.802(15) 1 calc PR A 1
C20 C 0.5477(7) 1.4488(5) 0.8517(8) 0.101(3) Uani 0.802(15) 1 d P A 1
H20A H 0.4956 1.4496 0.8910 0.151 Uiso 0.802(15) 1 calc PR A 1
H20B H 0.5073 1.4295 0.7931 0.151 Uiso 0.802(15) 1 calc PR A 1
H20C H 0.5848 1.5127 0.8614 0.151 Uiso 0.802(15) 1 calc PR A 1
C18A C 0.7733(19) 1.363(2) 0.905(2) 0.083(11) Uani 0.198(15) 1 d P A 2
H18D H 0.8170 1.4241 0.9129 0.124 Uiso 0.198(15) 1 calc PR A 2
H18E H 0.8015 1.3138 0.8645 0.124 Uiso 0.198(15) 1 calc PR A 2
H18F H 0.7791 1.3455 0.9597 0.124 Uiso 0.198(15) 1 calc PR A 2
C19A C 0.634(4) 1.400(3) 0.788(3) 0.131(17) Uani 0.198(15) 1 d PU A 2
H19D H 0.5878 1.4533 0.7851 0.197 Uiso 0.198(15) 1 calc PR A 2
H19E H 0.6033 1.3450 0.7417 0.197 Uiso 0.198(15) 1 calc PR A 2
H19F H 0.7094 1.4188 0.7818 0.197 Uiso 0.198(15) 1 calc PR A 2
C20A C 0.603(3) 1.456(2) 0.932(3) 0.108(17) Uani 0.198(15) 1 d P A 2
H20D H 0.5295 1.4739 0.9098 0.162 Uiso 0.198(15) 1 calc PR A 2
H20E H 0.6567 1.5114 0.9442 0.162 Uiso 0.198(15) 1 calc PR A 2
H20F H 0.5996 1.4353 0.9846 0.162 Uiso 0.198(15) 1 calc PR A 2
C21 C 0.3496(3) 1.1672(3) 0.9669(3) 0.0544(12) Uani 1 1 d . . .
C22 C 0.3376(4) 1.2673(3) 1.0266(3) 0.0769(15) Uani 1 1 d . . .
H22A H 0.4097 1.2928 1.0613 0.115 Uiso 1 1 calc R . .
H22B H 0.2847 1.2596 1.0636 0.115 Uiso 1 1 calc R . .
H22C H 0.3108 1.3115 0.9917 0.115 Uiso 1 1 calc R . .
C23 C 0.2322(3) 1.1293(3) 0.9112(3) 0.0710(14) Uani 1 1 d . . .
H23A H 0.2066 1.1751 0.8778 0.107 Uiso 1 1 calc R . .
H23B H 0.1795 1.1216 0.9484 0.107 Uiso 1 1 calc R . .
H23C H 0.2377 1.0677 0.8728 0.107 Uiso 1 1 calc R . .
C24 C 0.3896(4) 1.0989(3) 1.0265(3) 0.0715(14) Uani 1 1 d . . .
H24A H 0.3946 1.0350 0.9917 0.107 Uiso 1 1 calc R . .
H24B H 0.3366 1.0955 1.0644 0.107 Uiso 1 1 calc R . .
H24C H 0.4625 1.1236 1.0603 0.107 Uiso 1 1 calc R . .
C25 C 0.1248(4) 0.4384(3) 0.7858(3) 0.0720(14) Uani 1 1 d . . .
C26 C 0.2151(5) 0.3674(5) 0.7909(6) 0.151(3) Uani 1 1 d . . .
H26A H 0.2633 0.3857 0.8467 0.227 Uiso 1 1 calc R . .
H26B H 0.2592 0.3684 0.7465 0.227 Uiso 1 1 calc R . .
H26C H 0.1801 0.3030 0.7827 0.227 Uiso 1 1 calc R . .
C27 C 0.0590(8) 0.4073(5) 0.6932(6) 0.226(6) Uani 1 1 d . . .
H27A H 0.0546 0.3377 0.6741 0.338 Uiso 1 1 calc R . .
H27B H 0.0969 0.4359 0.6557 0.338 Uiso 1 1 calc R . .
H27C H -0.0158 0.4286 0.6915 0.338 Uiso 1 1 calc R . .
C28 C 0.0514(8) 0.4264(5) 0.8485(7) 0.224(6) Uani 1 1 d . . .
H28A H 0.0911 0.4535 0.9064 0.336 Uiso 1 1 calc R . .
H28B H 0.0312 0.3584 0.8418 0.336 Uiso 1 1 calc R . .
H28C H -0.0158 0.4593 0.8379 0.336 Uiso 1 1 calc R . .
C29 C 0.1024(4) 0.8055(4) 0.9051(3) 0.0721(15) Uani 1 1 d . . .
C30 C 0.1880(5) 0.8665(4) 0.9832(4) 0.0997(19) Uani 1 1 d . . .
H30A H 0.2127 0.8267 1.0226 0.150 Uiso 1 1 calc R . .
H30B H 0.1524 0.9206 1.0124 0.150 Uiso 1 1 calc R . .
H30C H 0.2519 0.8901 0.9629 0.150 Uiso 1 1 calc R . .
C31 C 0.0542(4) 0.8709(4) 0.8449(4) 0.0987(19) Uani 1 1 d . . .
H31A H 0.1147 0.8989 0.8239 0.148 Uiso 1 1 calc R . .
H31B H 0.0167 0.9218 0.8768 0.148 Uiso 1 1 calc R . .
H31C H 0.0012 0.8325 0.7968 0.148 Uiso 1 1 calc R . .
C32 C 0.0027(5) 0.7658(4) 0.9411(4) 0.117(2) Uani 1 1 d . . .
H32A H -0.0546 0.7320 0.8938 0.176 Uiso 1 1 calc R . .
H32B H -0.0285 0.8190 0.9758 0.176 Uiso 1 1 calc R . .
H32C H 0.0296 0.7218 0.9761 0.176 Uiso 1 1 calc R . .
O3 O 0.2999(2) 0.8866(2) 0.66744(17) 0.0552(8) Uani 1 1 d . . .
C33 C 0.1932(3) 0.8478(4) 0.6343(3) 0.0486(11) Uani 1 1 d . . .
C34 C 0.0998(4) 0.9035(3) 0.6377(3) 0.0536(12) Uani 1 1 d . . .
C35 C -0.0098(3) 0.8676(4) 0.6022(3) 0.0535(12) Uani 1 1 d . . .
H35 H -0.0681 0.9088 0.6046 0.064 Uiso 1 1 calc R . .
C36 C -0.0326(3) 0.7695(4) 0.5628(3) 0.0525(12) Uani 1 1 d . . .
C37 C 0.0582(4) 0.7103(3) 0.5575(3) 0.0621(13) Uani 1 1 d . . .
H37 H 0.0451 0.6443 0.5311 0.075 Uiso 1 1 calc R . .
C38 C 0.1667(4) 0.7508(4) 0.5918(3) 0.0573(12) Uani 1 1 d . . .
F3 F 0.12068(18) 0.9999(2) 0.67973(17) 0.0765(8) Uani 1 1 d . . .
F4 F 0.25402(19) 0.69251(19) 0.58290(17) 0.0845(9) Uani 1 1 d . . .
C39 C -0.3757(4) 0.7793(4) 0.3755(4) 0.0832(16) Uani 1 1 d . . .
H39 H -0.4486 0.7674 0.3434 0.100 Uiso 1 1 calc R . .
C40 C -0.2983(5) 0.8523(4) 0.3705(4) 0.0879(17) Uani 1 1 d . . .
H40 H -0.3093 0.8966 0.3356 0.106 Uiso 1 1 calc R . .
C41 C -0.2014(4) 0.8459(4) 0.4278(3) 0.0718(14) Uani 1 1 d . . .
H41 H -0.1345 0.8854 0.4384 0.086 Uiso 1 1 calc R . .
C42 C -0.2213(4) 0.7694(3) 0.4672(3) 0.0569(12) Uani 1 1 d . . .
C43 C -0.1515(3) 0.7266(3) 0.5270(3) 0.0560(12) Uani 1 1 d . . .
C44 C -0.1922(4) 0.6437(4) 0.5506(3) 0.0645(13) Uani 1 1 d . . .
C45 C -0.1419(5) 0.5913(4) 0.6108(4) 0.0928(17) Uani 1 1 d . . .
H45 H -0.0701 0.6051 0.6446 0.111 Uiso 1 1 calc R . .
C46 C -0.2196(5) 0.5158(5) 0.6099(5) 0.118(2) Uani 1 1 d . . .
H46 H -0.2101 0.4699 0.6432 0.141 Uiso 1 1 calc R . .
C47 C -0.3143(5) 0.5221(4) 0.5496(4) 0.0973(18) Uani 1 1 d . . .
H47 H -0.3786 0.4790 0.5352 0.117 Uiso 1 1 calc R . .
N3 N -0.3325(3) 0.7281(3) 0.4324(3) 0.0622(10) Uani 1 1 d . . .
N4 N -0.3004(3) 0.5991(3) 0.5144(3) 0.0686(11) Uani 1 1 d . . .
B B -0.3899(4) 0.6375(4) 0.4515(4) 0.0641(16) Uani 1 1 d . . .
F1 F -0.48315(19) 0.6623(2) 0.49114(17) 0.0864(9) Uani 1 1 d . . .
F2 F -0.4272(2) 0.5663(2) 0.37569(17) 0.0864(9) Uani 1 1 d . . .
O51 O 0.7901(4) 0.0924(4) 0.6500(3) 0.1220(15) Uani 1 1 d . . .
C53 C 0.8955(6) 0.1374(5) 0.6991(7) 0.133(3) Uani 1 1 d . . .
H53A H 0.8941 0.2076 0.7102 0.160 Uiso 1 1 calc R . .
H53B H 0.9555 0.1186 0.6668 0.160 Uiso 1 1 calc R . .
C54 C 0.9169(6) 0.1068(7) 0.7830(6) 0.164(4) Uani 1 1 d . . .
H54A H 0.8579 0.1266 0.8151 0.246 Uiso 1 1 calc R . .
H54B H 0.9883 0.1367 0.8162 0.246 Uiso 1 1 calc R . .
H54C H 0.9182 0.0373 0.7716 0.246 Uiso 1 1 calc R . .
C52 C 0.7559(10) 0.1135(8) 0.5687(7) 0.223(6) Uani 1 1 d . . .
H52A H 0.7720 0.1825 0.5738 0.268 Uiso 1 1 calc R . .
H52B H 0.7995 0.0784 0.5279 0.268 Uiso 1 1 calc R . .
C51 C 0.6405(10) 0.0886(14) 0.5360(6) 0.362(13) Uani 1 1 d . . .
H51A H 0.6155 0.0348 0.5574 0.543 Uiso 1 1 calc R . .
H51B H 0.6285 0.0705 0.4738 0.543 Uiso 1 1 calc R . .
H51C H 0.5984 0.1433 0.5543 0.543 Uiso 1 1 calc R . .


_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
Al O3 1.786(3) . ?
Al O1 1.788(3) . ?
Al O2 1.802(3) . ?
Al N1 2.003(3) . ?
Al N2 2.004(3) . ?
O1 C1 1.339(4) . ?
O2 C16 1.341(5) . ?
N1 C7 1.301(5) . ?
N1 C8 1.485(5) . ?
N2 C10 1.305(5) . ?
N2 C9 1.481(5) . ?
C1 C6 1.428(5) . ?
C1 C2 1.434(5) . ?
C2 C3 1.391(6) . ?
C2 C21 1.548(5) . ?
C3 C4 1.420(6) . ?
C4 C5 1.388(6) . ?
C4 C17 1.548(6) . ?
C5 C6 1.415(6) . ?
C6 C7 1.451(6) . ?
C8 C9 1.526(6) . ?
C10 C11 1.441(6) . ?
C11 C12 1.415(6) . ?
C11 C16 1.429(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.415(6) . ?
C13 C25 1.539(6) . ?
C14 C15 1.406(6) . ?
C15 C16 1.432(6) . ?
C15 C29 1.545(6) . ?
C17 C19A 1.39(4) . ?
C17 C20A 1.49(4) . ?
C17 C18 1.515(9) . ?
C17 C20 1.550(9) . ?
C17 C19 1.564(10) . ?
C17 C18A 1.69(3) . ?
C21 C24 1.545(6) . ?
C21 C23 1.547(6) . ?
C21 C22 1.549(6) . ?
C25 C28 1.478(8) . ?
C25 C26 1.514(7) . ?
C25 C27 1.526(8) . ?
C29 C31 1.545(7) . ?
C29 C30 1.549(7) . ?
C29 C32 1.554(6) . ?
O3 C33 1.350(4) . ?
C33 C38 1.387(6) . ?
C33 C34 1.399(5) . ?
C34 F3 1.373(5) . ?
C34 C35 1.376(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.405(6) . ?
C36 C43 1.501(6) . ?
C37 C38 1.379(6) . ?
C38 F4 1.368(4) . ?
C39 N3 1.344(6) . ?
C39 C40 1.389(7) . ?
C40 C41 1.382(6) . ?
C41 C42 1.403(6) . ?
C42 N3 1.412(5) . ?
C42 C43 1.425(6) . ?
C43 C44 1.405(6) . ?
C44 N4 1.398(5) . ?
C44 C45 1.421(7) . ?
C45 C46 1.386(7) . ?
C46 C47 1.390(7) . ?
C47 N4 1.352(6) . ?
N3 B 1.545(7) . ?
N4 B 1.554(7) . ?
B F2 1.392(6) . ?
B F1 1.399(5) . ?
O51 C52 1.406(9) . ?
O51 C53 1.420(8) . ?
C53 C54 1.494(10) . ?
C52 C51 1.403(14) . ?

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
O3 Al O1 111.52(14) . . ?
O3 Al O2 101.99(13) . . ?
O1 Al O2 92.39(13) . . ?
O3 Al N1 92.54(13) . . ?
O1 Al N1 88.94(14) . . ?
O2 Al N1 163.76(14) . . ?
O3 Al N2 106.82(14) . . ?
O1 Al N2 140.27(14) . . ?
O2 Al N2 89.53(14) . . ?
N1 Al N2 79.23(15) . . ?
C1 O1 Al 135.2(2) . . ?
C16 O2 Al 132.6(2) . . ?
C7 N1 C8 119.8(3) . . ?
C7 N1 Al 127.0(3) . . ?
C8 N1 Al 113.1(3) . . ?
C10 N2 C9 118.4(3) . . ?
C10 N2 Al 123.7(3) . . ?
C9 N2 Al 117.2(3) . . ?
O1 C1 C6 120.7(3) . . ?
O1 C1 C2 120.8(4) . . ?
C6 C1 C2 118.5(4) . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C21 121.7(4) . . ?
C1 C2 C21 120.8(4) . . ?
C2 C3 C4 125.8(4) . . ?
C5 C4 C3 115.4(4) . . ?
C5 C4 C17 123.9(4) . . ?
C3 C4 C17 120.7(4) . . ?
C4 C5 C6 122.4(4) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 118.2(4) . . ?
C1 C6 C7 121.2(4) . . ?
N1 C7 C6 124.4(4) . . ?
N1 C8 C9 105.5(3) . . ?
N2 C9 C8 106.1(3) . . ?
N2 C10 C11 126.1(4) . . ?
C12 C11 C16 120.8(4) . . ?
C12 C11 C10 118.0(4) . . ?
C16 C11 C10 121.2(4) . . ?
C13 C12 C11 122.6(4) . . ?
C12 C13 C14 115.4(4) . . ?
C12 C13 C25 122.4(4) . . ?
C14 C13 C25 122.2(4) . . ?
C15 C14 C13 125.6(4) . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C29 121.4(4) . . ?
C16 C15 C29 121.2(4) . . ?
O2 C16 C11 120.7(4) . . ?
O2 C16 C15 121.3(4) . . ?
C11 C16 C15 118.0(4) . . ?
C19A C17 C20A 112(2) . . ?
C19A C17 C18 135.5(18) . . ?
C20A C17 C18 57.3(18) . . ?
C19A C17 C4 112.8(17) . . ?
C20A C17 C4 115.7(13) . . ?
C18 C17 C4 110.0(5) . . ?
C19A C17 C20 68(2) . . ?
C20A C17 C20 52.0(18) . . ?
C18 C17 C20 108.1(7) . . ?
C4 C17 C20 109.9(4) . . ?
C19A C17 C19 39.0(19) . . ?
C20A C17 C19 132.1(14) . . ?
C18 C17 C19 112.2(7) . . ?
C4 C17 C19 111.6(4) . . ?
C20 C17 C19 104.8(6) . . ?
C19A C17 C18A 107(2) . . ?
C20A C17 C18A 105.4(19) . . ?
C18 C17 C18A 50.4(11) . . ?
C4 C17 C18A 103.9(11) . . ?
C20 C17 C18A 145.2(11) . . ?
C19 C17 C18A 69.1(11) . . ?
C24 C21 C23 110.8(4) . . ?
C24 C21 C2 109.0(3) . . ?
C23 C21 C2 109.8(3) . . ?
C24 C21 C22 107.0(3) . . ?
C23 C21 C22 107.9(3) . . ?
C2 C21 C22 112.3(4) . . ?
C28 C25 C26 107.6(6) . . ?
C28 C25 C27 110.5(6) . . ?
C26 C25 C27 105.1(6) . . ?
C28 C25 C13 113.4(4) . . ?
C26 C25 C13 112.2(4) . . ?
C27 C25 C13 107.7(5) . . ?
C15 C29 C31 110.0(4) . . ?
C15 C29 C30 109.4(4) . . ?
C31 C29 C30 110.0(5) . . ?
C15 C29 C32 112.0(4) . . ?
C31 C29 C32 107.7(4) . . ?
C30 C29 C32 107.7(4) . . ?
C33 O3 Al 132.1(3) . . ?
O3 C33 C38 123.3(4) . . ?
O3 C33 C34 122.4(4) . . ?
C38 C33 C34 114.3(4) . . ?
F3 C34 C35 118.8(4) . . ?
F3 C34 C33 116.9(4) . . ?
C35 C34 C33 124.3(4) . . ?
C34 C35 C36 119.3(4) . . ?
C35 C36 C37 118.7(4) . . ?
C35 C36 C43 121.0(4) . . ?
C37 C36 C43 120.3(4) . . ?
C38 C37 C36 119.4(4) . . ?
F4 C38 C37 118.4(4) . . ?
F4 C38 C33 117.7(4) . . ?
C37 C38 C33 123.9(4) . . ?
N3 C39 C40 111.7(4) . . ?
C41 C40 C39 106.2(5) . . ?
C40 C41 C42 108.1(4) . . ?
C41 C42 N3 107.7(4) . . ?
C41 C42 C43 133.0(4) . . ?
N3 C42 C43 119.2(4) . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 C36 120.1(4) . . ?
C42 C43 C36 119.2(4) . . ?
N4 C44 C43 121.3(5) . . ?
N4 C44 C45 107.6(4) . . ?
C43 C44 C45 131.2(5) . . ?
C46 C45 C44 107.5(5) . . ?
C45 C46 C47 106.7(5) . . ?
N4 C47 C46 111.0(5) . . ?
C39 N3 C42 106.3(4) . . ?
C39 N3 B 127.0(4) . . ?
C42 N3 B 126.6(4) . . ?
C47 N4 C44 107.2(4) . . ?
C47 N4 B 127.2(4) . . ?
C44 N4 B 125.3(4) . . ?
F2 B F1 108.0(4) . . ?
F2 B N3 111.3(4) . . ?
F1 B N3 110.7(4) . . ?
F2 B N4 110.7(4) . . ?
F1 B N4 109.4(4) . . ?
N3 B N4 106.8(4) . . ?
C52 O51 C53 117.1(7) . . ?
O51 C53 C54 109.3(6) . . ?
C51 C52 O51 112.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.037
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methyl chloride, diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1400924'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 8'
_chemical_name_common            'compound 8'
_chemical_melting_point          ?
_chemical_formula_moiety         C35H26Al1B1F2N4O3
_chemical_formula_sum            'C35 H26 Al B F2 N4 O3'
_chemical_formula_weight         626.39

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.378(2)
_cell_length_b                   11.375(2)
_cell_length_c                   14.101(3)
_cell_angle_alpha                84.83(3)
_cell_angle_beta                 71.22(3)
_cell_angle_gamma                86.52(3)
_cell_volume                     1568.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8735
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      30.94

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8735
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         30.94
_reflns_number_total             8735
_reflns_number_gt                7943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.1769P)²+0.6855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.133(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8735
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2340
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 1.19257(5) 0.35162(4) 0.22740(4) 0.02320(16) Uani 1 1 d . . .
N1 N 1.35881(15) 0.33567(12) 0.10304(10) 0.0245(3) Uani 1 1 d . . .
N2 N 1.02987(15) 0.39262(13) 0.35005(10) 0.0243(3) Uani 1 1 d . . .
O1 O 1.31284(13) 0.38748(12) 0.28631(9) 0.0270(3) Uani 1 1 d . . .
O2 O 1.12546(13) 0.47154(11) 0.16299(9) 0.0270(3) Uani 1 1 d . . .
O3 O 1.14733(13) 0.20401(11) 0.23132(10) 0.0287(3) Uani 1 1 d . . .
B B 0.3928(2) -0.15470(18) 0.35376(15) 0.0297(4) Uani 1 1 d . . .
N3 N 0.45480(16) -0.06100(14) 0.26689(12) 0.0285(3) Uani 1 1 d . . .
N4 N 0.48154(15) -0.15706(12) 0.42379(11) 0.0257(3) Uani 1 1 d . . .
F1 F 0.25882(12) -0.12428(13) 0.40475(10) 0.0404(3) Uani 1 1 d . . .
F2 F 0.39920(16) -0.26467(11) 0.31630(10) 0.0411(3) Uani 1 1 d . . .
C1 C 1.44145(17) 0.39984(14) 0.22555(12) 0.0249(3) Uani 1 1 d . . .
C2 C 1.5457(2) 0.43835(16) 0.25292(14) 0.0296(4) Uani 1 1 d . . .
H2 H 1.5299 0.4585 0.3183 0.036 Uiso 1 1 calc R . .
C3 C 1.67835(19) 0.44760(17) 0.18149(15) 0.0311(4) Uani 1 1 d . . .
H3 H 1.7483 0.4742 0.2011 0.037 Uiso 1 1 calc R . .
C4 C 1.70582(19) 0.41825(17) 0.08425(15) 0.0321(4) Uani 1 1 d . . .
H4 H 1.7935 0.4243 0.0391 0.039 Uiso 1 1 calc R . .
C5 C 1.60048(18) 0.37898(15) 0.05334(13) 0.0274(3) Uani 1 1 d . . .
C6 C 1.46859(17) 0.37018(14) 0.12440(12) 0.0246(3) Uani 1 1 d . . .
C7 C 1.6129(2) 0.34904(16) -0.04454(13) 0.0314(4) Uani 1 1 d . . .
H7 H 1.6966 0.3539 -0.0950 0.038 Uiso 1 1 calc R . .
C8 C 1.5016(2) 0.31290(16) -0.06526(13) 0.0310(4) Uani 1 1 d . . .
H8 H 1.5107 0.2926 -0.1296 0.037 Uiso 1 1 calc R . .
C9 C 1.3724(2) 0.30622(15) 0.01098(12) 0.0281(3) Uani 1 1 d . . .
C10 C 1.2520(2) 0.2654(2) -0.01091(15) 0.0370(4) Uani 1 1 d . . .
H10A H 1.2325 0.1865 0.0186 0.055 Uiso 1 1 calc R . .
H10B H 1.2712 0.2665 -0.0823 0.055 Uiso 1 1 calc R . .
H10C H 1.1748 0.3170 0.0168 0.055 Uiso 1 1 calc R . .
C11 C 1.01708(17) 0.53169(15) 0.21936(12) 0.0256(3) Uani 1 1 d . . .
C12 C 0.9569(2) 0.63105(16) 0.18500(14) 0.0301(4) Uani 1 1 d . . .
H12 H 0.9930 0.6619 0.1189 0.036 Uiso 1 1 calc R . .
C13 C 0.8405(2) 0.68544(17) 0.25072(15) 0.0343(4) Uani 1 1 d . . .
H13 H 0.8019 0.7529 0.2270 0.041 Uiso 1 1 calc R . .
C14 C 0.7821(2) 0.64190(17) 0.34895(15) 0.0339(4) Uani 1 1 d . . .
H14 H 0.7034 0.6778 0.3899 0.041 Uiso 1 1 calc R . .
C15 C 0.84377(18) 0.54160(16) 0.38674(13) 0.0281(3) Uani 1 1 d . . .
C16 C 0.96127(17) 0.48893(14) 0.32193(12) 0.0246(3) Uani 1 1 d . . .
C17 C 0.7974(2) 0.48996(18) 0.48669(14) 0.0328(4) Uani 1 1 d . . .
H17 H 0.7209 0.5217 0.5333 0.039 Uiso 1 1 calc R . .
C18 C 0.8661(2) 0.39291(18) 0.51414(13) 0.0316(4) Uani 1 1 d . . .
H18 H 0.8353 0.3585 0.5795 0.038 Uiso 1 1 calc R . .
C19 C 0.98349(18) 0.34453(16) 0.44386(12) 0.0275(3) Uani 1 1 d . . .
C20 C 1.0578(2) 0.23890(18) 0.47442(14) 0.0337(4) Uani 1 1 d . . .
H20A H 1.0057 0.1699 0.4814 0.051 Uiso 1 1 calc R . .
H20B H 1.0707 0.2500 0.5374 0.051 Uiso 1 1 calc R . .
H20C H 1.1449 0.2289 0.4241 0.051 Uiso 1 1 calc R . .
C21 C 1.02746(17) 0.15434(15) 0.25470(12) 0.0257(3) Uani 1 1 d . . .
C22 C 0.91420(18) 0.21451(14) 0.23587(13) 0.0269(3) Uani 1 1 d . . .
H22 H 0.9220 0.2922 0.2084 0.032 Uiso 1 1 calc R . .
C23 C 0.79179(18) 0.15950(14) 0.25770(12) 0.0260(3) Uani 1 1 d . . .
H23 H 0.7183 0.2010 0.2450 0.031 Uiso 1 1 calc R . .
C24 C 0.77642(17) 0.04174(14) 0.29887(12) 0.0240(3) Uani 1 1 d . . .
C25 C 0.88937(17) -0.01731(14) 0.31871(12) 0.0256(3) Uani 1 1 d . . .
H25 H 0.8814 -0.0948 0.3467 0.031 Uiso 1 1 calc R . .
C26 C 1.01166(18) 0.03741(15) 0.29750(13) 0.0269(3) Uani 1 1 d . . .
H26 H 1.0844 -0.0035 0.3117 0.032 Uiso 1 1 calc R . .
C27 C 0.64885(17) -0.01901(14) 0.31810(12) 0.0234(3) Uani 1 1 d . . .
C28 C 0.59653(17) -0.09164(13) 0.40726(12) 0.0237(3) Uani 1 1 d . . .
C29 C 0.63861(18) -0.11006(14) 0.49335(12) 0.0249(3) Uani 1 1 d . . .
H29 H 0.7115 -0.0754 0.5036 0.030 Uiso 1 1 calc R . .
C30 C 0.55058(19) -0.18965(15) 0.55990(13) 0.0295(4) Uani 1 1 d . . .
H30 H 0.5547 -0.2198 0.6224 0.035 Uiso 1 1 calc R . .
C31 C 0.45492(19) -0.21583(15) 0.51518(13) 0.0297(4) Uani 1 1 d . . .
H31 H 0.3832 -0.2664 0.5441 0.036 Uiso 1 1 calc R . .
C32 C 0.57733(18) -0.00542(15) 0.24789(12) 0.0261(3) Uani 1 1 d . . .
C33 C 0.6049(2) 0.06005(16) 0.15393(13) 0.0310(4) Uani 1 1 d . . .
H33 H 0.6812 0.1046 0.1219 0.037 Uiso 1 1 calc R . .
C34 C 0.4977(2) 0.04592(18) 0.11824(15) 0.0368(4) Uani 1 1 d . . .
H34 H 0.4874 0.0804 0.0586 0.044 Uiso 1 1 calc R . .
C35 C 0.4074(2) -0.03032(18) 0.18911(16) 0.0349(4) Uani 1 1 d . . .
H35 H 0.3270 -0.0559 0.1834 0.042 Uiso 1 1 calc R . .


_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
Al O3 1.7621(14) . ?
Al O1 1.7902(15) . ?
Al O2 1.7998(14) . ?
Al N1 2.0387(16) . ?
Al N2 2.0565(16) . ?
N1 C9 1.331(2) . ?
N1 C6 1.356(3) . ?
N2 C19 1.331(2) . ?
N2 C16 1.368(2) . ?
O1 C1 1.342(2) . ?
O2 C11 1.339(2) . ?
O3 C21 1.328(2) . ?
B F1 1.383(2) . ?
B F2 1.391(2) . ?
B N3 1.546(3) . ?
B N4 1.550(3) . ?
N3 C35 1.350(2) . ?
N3 C32 1.391(2) . ?
N4 C31 1.350(2) . ?
N4 C28 1.389(2) . ?
C1 C2 1.367(3) . ?
C1 C6 1.430(2) . ?
C2 C3 1.424(3) . ?
C3 C4 1.376(3) . ?
C4 C5 1.409(3) . ?
C5 C7 1.415(3) . ?
C5 C6 1.415(2) . ?
C7 C8 1.373(3) . ?
C8 C9 1.425(3) . ?
C9 C10 1.488(3) . ?
C11 C12 1.383(2) . ?
C11 C16 1.425(2) . ?
C12 C13 1.412(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.420(3) . ?
C15 C16 1.405(2) . ?
C15 C17 1.418(3) . ?
C17 C18 1.372(3) . ?
C18 C19 1.417(3) . ?
C19 C20 1.494(3) . ?
C21 C26 1.406(2) . ?
C21 C22 1.411(2) . ?
C22 C23 1.382(3) . ?
C23 C24 1.408(2) . ?
C24 C25 1.409(2) . ?
C24 C27 1.466(2) . ?
C25 C26 1.380(3) . ?
C27 C28 1.409(2) . ?
C27 C32 1.409(2) . ?
C28 C29 1.412(2) . ?
C29 C30 1.389(2) . ?
C30 C31 1.395(3) . ?
C32 C33 1.413(2) . ?
C33 C34 1.384(3) . ?
C34 C35 1.403(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
O3 Al O1 120.29(7) . . ?
O3 Al O2 122.68(7) . . ?
O1 Al O2 117.02(7) . . ?
O3 Al N1 93.39(7) . . ?
O1 Al N1 84.81(6) . . ?
O2 Al N1 90.28(6) . . ?
O3 Al N2 94.55(7) . . ?
O1 Al N2 92.26(6) . . ?
O2 Al N2 84.38(6) . . ?
N1 Al N2 171.97(6) . . ?
C9 N1 C6 119.88(15) . . ?
C9 N1 Al 132.03(14) . . ?
C6 N1 Al 107.94(11) . . ?
C19 N2 C16 118.92(15) . . ?
C19 N2 Al 133.11(12) . . ?
C16 N2 Al 107.97(11) . . ?
C1 O1 Al 115.84(11) . . ?
C11 O2 Al 116.22(11) . . ?
C21 O3 Al 132.12(11) . . ?
F1 B F2 109.58(18) . . ?
F1 B N3 110.69(16) . . ?
F2 B N3 110.01(15) . . ?
F1 B N4 110.71(16) . . ?
F2 B N4 110.13(16) . . ?
N3 B N4 105.67(15) . . ?
C35 N3 C32 107.98(16) . . ?
C35 N3 B 125.20(18) . . ?
C32 N3 B 126.34(16) . . ?
C31 N4 C28 107.77(16) . . ?
C31 N4 B 126.03(16) . . ?
C28 N4 B 126.01(14) . . ?
O1 C1 C2 125.24(16) . . ?
O1 C1 C6 116.07(16) . . ?
C2 C1 C6 118.69(16) . . ?
C1 C2 C3 120.05(18) . . ?
C4 C3 C2 121.72(19) . . ?
C3 C4 C5 119.70(17) . . ?
C4 C5 C7 125.88(17) . . ?
C4 C5 C6 118.48(17) . . ?
C7 C5 C6 115.63(18) . . ?
N1 C6 C5 123.84(16) . . ?
N1 C6 C1 114.80(15) . . ?
C5 C6 C1 121.35(17) . . ?
C8 C7 C5 120.17(16) . . ?
C7 C8 C9 120.53(17) . . ?
N1 C9 C8 119.94(18) . . ?
N1 C9 C10 119.43(17) . . ?
C8 C9 C10 120.63(17) . . ?
O2 C11 C12 124.68(16) . . ?
O2 C11 C16 116.77(14) . . ?
C12 C11 C16 118.55(16) . . ?
C11 C12 C13 119.71(17) . . ?
C14 C13 C12 122.26(17) . . ?
C13 C14 C15 119.10(17) . . ?
C16 C15 C17 116.26(16) . . ?
C16 C15 C14 118.61(17) . . ?
C17 C15 C14 125.12(17) . . ?
N2 C16 C15 123.82(15) . . ?
N2 C16 C11 114.50(14) . . ?
C15 C16 C11 121.67(15) . . ?
C18 C17 C15 119.60(16) . . ?
C17 C18 C19 120.64(16) . . ?
N2 C19 C18 120.76(16) . . ?
N2 C19 C20 118.94(16) . . ?
C18 C19 C20 120.30(16) . . ?
O3 C21 C26 119.90(16) . . ?
O3 C21 C22 121.96(15) . . ?
C26 C21 C22 118.12(16) . . ?
C23 C22 C21 120.88(15) . . ?
C22 C23 C24 121.11(16) . . ?
C23 C24 C25 117.70(16) . . ?
C23 C24 C27 121.48(15) . . ?
C25 C24 C27 120.80(14) . . ?
C26 C25 C24 121.41(15) . . ?
C25 C26 C21 120.76(16) . . ?
C28 C27 C32 119.35(16) . . ?
C28 C27 C24 120.15(15) . . ?
C32 C27 C24 120.49(14) . . ?
N4 C28 C27 121.22(16) . . ?
N4 C28 C29 108.01(14) . . ?
C27 C28 C29 130.72(17) . . ?
C30 C29 C28 107.07(16) . . ?
C29 C30 C31 107.03(15) . . ?
N4 C31 C30 110.09(16) . . ?
N3 C32 C27 120.62(15) . . ?
N3 C32 C33 107.69(16) . . ?
C27 C32 C33 131.69(17) . . ?
C34 C33 C32 107.56(18) . . ?
C33 C34 C35 106.91(17) . . ?
N3 C35 C34 109.85(19) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        30.94
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.130
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methyl chloride, diethyl ether'
