# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ed004_0m
_database_code_depnum_ccdc_archive 'CCDC 1453308'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H38 Al B F20 N2'
_chemical_formula_weight         1096.62

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'
Al Al 0.0645 0.0514 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.3392(7)
_cell_length_b                   22.0014(11)
_cell_length_c                   16.1601(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.299(2)
_cell_angle_gamma                90.00
_cell_volume                     4867.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      4.547
_cell_measurement_theta_max      51.265

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      149(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  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39829
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.76
_reflns_number_total             10354
_reflns_number_gt                5452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0455P)²+0.0933P] 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         10354
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F5 F 0.56864(10) 0.18807(6) 0.64746(9) 0.0335(4) Uani 1 1 d . . .
C27 C 0.1413(3) -0.17322(14) 1.2558(3) 0.0764(12) Uani 1 1 d . . .
H27A H 0.1306 -0.1623 1.1949 0.115 Uiso 1 1 calc R . .
H27B H 0.1126 -0.2132 1.2592 0.115 Uiso 1 1 calc R . .
H27C H 0.2116 -0.1745 1.2857 0.115 Uiso 1 1 calc R . .
C25 C 0.0938(2) -0.12654(11) 1.29822(18) 0.0361(7) Uani 1 1 d . . .
H25A H 0.0220 -0.1269 1.2677 0.043 Uiso 1 1 calc R . .
C17 C 0.13175(18) -0.06286(11) 1.29056(17) 0.0296(6) Uani 1 1 d . . .
C16 C 0.07302(17) -0.01487(11) 1.24826(15) 0.0241(6) Uani 1 1 d . . .
N1 N -0.02988(13) -0.02797(8) 1.20505(13) 0.0221(5) Uani 1 1 d . . .
C1 C -0.06303(17) -0.04955(10) 1.12300(16) 0.0223(6) Uani 1 1 d . . .
C11 C -0.3744(2) 0.03568(13) 1.0035(2) 0.0529(9) Uani 1 1 d . . .
H11A H -0.3722 0.0150 1.0578 0.079 Uiso 1 1 calc R . .
H11B H -0.4345 0.0244 0.9585 0.079 Uiso 1 1 calc R . .
H11C H -0.3732 0.0798 1.0125 0.079 Uiso 1 1 calc R . .
C10 C -0.28560(19) 0.01673(12) 0.97505(18) 0.0351(7) Uani 1 1 d . . .
H10A H -0.2253 0.0298 1.0210 0.042 Uiso 1 1 calc R . .
C9 C -0.28299(18) -0.05216(11) 0.96757(17) 0.0284(6) Uani 1 1 d . . .
C4 C -0.22316(17) -0.08927(11) 1.03146(16) 0.0250(6) Uani 1 1 d . . .
N2 N -0.15891(14) -0.06118(8) 1.11000(13) 0.0232(5) Uani 1 1 d . . .
C21 C 0.10670(17) 0.04478(11) 1.24659(16) 0.0261(6) Uani 1 1 d . . .
C22 C 0.04134(18) 0.09765(11) 1.20651(17) 0.0283(6) Uani 1 1 d . . .
H22A H -0.0179 0.0810 1.1626 0.034 Uiso 1 1 calc R . .
C23 C 0.0079(2) 0.13084(13) 1.27583(19) 0.0431(8) Uani 1 1 d . . .
H23A H -0.0244 0.1020 1.3045 0.065 Uiso 1 1 calc R . .
H23B H -0.0380 0.1632 1.2486 0.065 Uiso 1 1 calc R . .
H23C H 0.0647 0.1486 1.3187 0.065 Uiso 1 1 calc R . .
C24 C 0.09123(19) 0.14202(12) 1.16021(18) 0.0364(7) Uani 1 1 d . . .
H24A H 0.1118 0.1202 1.1157 0.055 Uiso 1 1 calc R . .
H24B H 0.1485 0.1599 1.2023 0.055 Uiso 1 1 calc R . .
H24C H 0.0453 0.1743 1.1330 0.055 Uiso 1 1 calc R . .
C20 C 0.20561(19) 0.05434(12) 1.28871(18) 0.0361(7) Uani 1 1 d . . .
H20A H 0.2319 0.0940 1.2892 0.043 Uiso 1 1 calc R . .
C19 C 0.2661(2) 0.00803(13) 1.32941(19) 0.0435(8) Uani 1 1 d . . .
H19A H 0.3333 0.0160 1.3569 0.052 Uiso 1 1 calc R . .
C18 C 0.23003(19) -0.04981(12) 1.33073(18) 0.0373(7) Uani 1 1 d . . .
H18A H 0.2727 -0.0813 1.3595 0.045 Uiso 1 1 calc R . .
C26 C 0.1085(3) -0.14274(14) 1.3931(2) 0.0643(10) Uani 1 1 d . . .
H26A H 0.0762 -0.1123 1.4193 0.096 Uiso 1 1 calc R . .
H26B H 0.1785 -0.1435 1.4241 0.096 Uiso 1 1 calc R . .
H26C H 0.0801 -0.1828 1.3966 0.096 Uiso 1 1 calc R . .
C2 C -0.10370(18) -0.02614(11) 1.24232(17) 0.0280(6) Uani 1 1 d . . .
H2A H -0.0988 -0.0130 1.2995 0.034 Uiso 1 1 calc R . .
C3 C -0.18560(19) -0.04672(11) 1.18227(17) 0.0286(6) Uani 1 1 d . . .
H3A H -0.2489 -0.0504 1.1891 0.034 Uiso 1 1 calc R . .
C5 C -0.22334(18) -0.15295(11) 1.02652(17) 0.0291(6) Uani 1 1 d . . .
C6 C -0.2870(2) -0.17842(13) 0.95183(18) 0.0373(7) Uani 1 1 d . . .
H6A H -0.2887 -0.2213 0.9450 0.045 Uiso 1 1 calc R . .
C7 C -0.3472(2) -0.14319(13) 0.88808(18) 0.0390(7) Uani 1 1 d . . .
H7A H -0.3904 -0.1620 0.8384 0.047 Uiso 1 1 calc R . .
C8 C -0.3456(2) -0.08053(13) 0.89539(18) 0.0364(7) Uani 1 1 d . . .
H8A H -0.3877 -0.0567 0.8507 0.044 Uiso 1 1 calc R . .
C12 C -0.2876(2) 0.04913(13) 0.89095(19) 0.0459(8) Uani 1 1 d . . .
H12A H -0.2304 0.0371 0.8736 0.069 Uiso 1 1 calc R . .
H12B H -0.2866 0.0932 0.9000 0.069 Uiso 1 1 calc R . .
H12C H -0.3472 0.0379 0.8453 0.069 Uiso 1 1 calc R . .
C13 C -0.1600(2) -0.19416(12) 1.09541(18) 0.0398(8) Uani 1 1 d . . .
H13A H -0.1297 -0.1689 1.1480 0.048 Uiso 1 1 calc R . .
C14 C -0.2182(2) -0.24497(14) 1.1216(2) 0.0536(9) Uani 1 1 d . . .
H14A H -0.2706 -0.2272 1.1413 0.080 Uiso 1 1 calc R . .
H14B H -0.1748 -0.2689 1.1686 0.080 Uiso 1 1 calc R . .
H14C H -0.2466 -0.2714 1.0716 0.080 Uiso 1 1 calc R . .
C15 C -0.0774(2) -0.22157(14) 1.0656(2) 0.0660(11) Uani 1 1 d . . .
H15A H -0.0396 -0.1889 1.0496 0.099 Uiso 1 1 calc R . .
H15B H -0.1050 -0.2478 1.0153 0.099 Uiso 1 1 calc R . .
H15C H -0.0345 -0.2456 1.1128 0.099 Uiso 1 1 calc R . .
F3 F 0.63353(12) 0.22125(9) 0.94337(10) 0.0623(5) Uani 1 1 d . . .
C58 C 0.5731(2) 0.19982(13) 0.86864(17) 0.0377(7) Uani 1 1 d . . .
C57 C 0.4852(2) 0.17448(13) 0.86665(17) 0.0343(7) Uani 1 1 d . . .
C56 C 0.42521(18) 0.15397(12) 0.78939(17) 0.0293(6) Uani 1 1 d . . .
C55 C 0.44555(18) 0.15541(11) 0.71068(16) 0.0259(6) Uani 1 1 d . . .
C67 C 0.30466(19) 0.07303(11) 0.61755(17) 0.0285(6) Uani 1 1 d . . .
C72 C 0.22163(19) 0.06067(12) 0.54875(18) 0.0315(7) Uani 1 1 d . . .
C71 C 0.1708(2) 0.00684(13) 0.53724(19) 0.0367(7) Uani 1 1 d . . .
C70 C 0.2023(2) -0.03855(13) 0.5960(2) 0.0415(8) Uani 1 1 d . . .
F13 F 0.15344(14) -0.09170(7) 0.58844(12) 0.0652(6) Uani 1 1 d . . .
F14 F 0.08977(11) -0.00063(7) 0.46969(11) 0.0525(5) Uani 1 1 d . . .
C68 C 0.3346(2) 0.02429(12) 0.67309(18) 0.0341(7) Uani 1 1 d . . .
C69 C 0.2850(2) -0.03027(12) 0.6646(2) 0.0396(8) Uani 1 1 d . . .
F12 F 0.31691(14) -0.07450(7) 0.72321(12) 0.0604(5) Uani 1 1 d . . .
F11 F 0.41628(11) 0.02850(7) 0.74217(10) 0.0469(4) Uani 1 1 d . . .
C73 C 0.28379(17) 0.19709(11) 0.61747(15) 0.0251(6) Uani 1 1 d . . .
C74 C 0.31312(18) 0.25600(12) 0.60683(16) 0.0274(6) Uani 1 1 d . . .
C75 C 0.2636(2) 0.30781(12) 0.61530(17) 0.0302(7) Uani 1 1 d . . .
C76 C 0.1775(2) 0.30293(12) 0.63540(17) 0.0326(7) Uani 1 1 d . . .
C77 C 0.14462(19) 0.24632(13) 0.64793(17) 0.0319(7) Uani 1 1 d . . .
C78 C 0.19680(19) 0.19563(12) 0.63843(16) 0.0294(6) Uani 1 1 d . . .
F20 F 0.15792(10) 0.14190(6) 0.65423(10) 0.0380(4) Uani 1 1 d . . .
F19 F 0.06132(11) 0.24098(7) 0.67018(11) 0.0466(4) Uani 1 1 d . . .
F18 F 0.12496(11) 0.35235(7) 0.64193(10) 0.0483(5) Uani 1 1 d . . .
F17 F 0.29728(11) 0.36300(6) 0.60198(11) 0.0453(4) Uani 1 1 d . . .
F16 F 0.39815(10) 0.26442(6) 0.58724(10) 0.0356(4) Uani 1 1 d . . .
C61 C 0.40126(17) 0.13458(11) 0.53553(16) 0.0239(6) Uani 1 1 d . . .
C66 C 0.36420(18) 0.16303(11) 0.45615(17) 0.0262(6) Uani 1 1 d . . .
C65 C 0.40095(19) 0.15409(11) 0.38739(16) 0.0274(6) Uani 1 1 d . . .
F9 F 0.36086(11) 0.18372(6) 0.31161(9) 0.0398(4) Uani 1 1 d . . .
C64 C 0.4770(2) 0.11510(12) 0.39476(17) 0.0312(7) Uani 1 1 d . . .
F8 F 0.51290(11) 0.10643(7) 0.32747(10) 0.0480(4) Uani 1 1 d . . .
C63 C 0.51603(18) 0.08518(11) 0.47200(17) 0.0282(6) Uani 1 1 d . . .
F7 F 0.59170(11) 0.04650(7) 0.48053(10) 0.0424(4) Uani 1 1 d . . .
C62 C 0.47723(19) 0.09505(11) 0.53842(16) 0.0265(6) Uani 1 1 d . . .
F6 F 0.51855(10) 0.06293(6) 0.61255(9) 0.0348(4) Uani 1 1 d . . .
F10 F 0.28830(10) 0.20170(6) 0.44166(9) 0.0352(4) Uani 1 1 d . . .
C59 C 0.59874(18) 0.20347(12) 0.79405(17) 0.0307(7) Uani 1 1 d . . .
C60 C 0.53633(18) 0.18147(11) 0.71756(16) 0.0272(6) Uani 1 1 d . . .
F4 F 0.68424(10) 0.22899(7) 0.79503(10) 0.0450(4) Uani 1 1 d . . .
F2 F 0.45873(11) 0.17026(8) 0.94068(10) 0.0514(5) Uani 1 1 d . . .
F1 F 0.33717(10) 0.13203(7) 0.79120(10) 0.0388(4) Uani 1 1 d . . .
F15 F 0.18504(10) 0.10407(6) 0.48887(10) 0.0380(4) Uani 1 1 d . . .
B1 B 0.3590(2) 0.13958(13) 0.61985(19) 0.0277(7) Uani 1 1 d . . .
Al1 Al 0.01118(5) -0.05208(4) 1.03861(5) 0.0297(2) Uani 1 1 d . . .
H100 H 0.0655(16) 0.0153(10) 1.0487(15) 0.036 Uiso 1 1 d . . .
H101 H 0.0718(16) -0.1035(10) 1.0199(15) 0.036 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
F5 C60 1.353(3) . ?
C27 C25 1.506(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C17 1.521(4) . ?
C25 C26 1.526(4) . ?
C25 H25A 1.0000 . ?
C17 C18 1.395(3) . ?
C17 C16 1.396(3) . ?
C16 C21 1.401(3) . ?
C16 N1 1.461(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.365(3) . ?
C1 N2 1.352(3) . ?
C1 Al1 1.964(3) . ?
C11 C10 1.535(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 C9 1.522(4) . ?
C10 C12 1.527(4) . ?
C10 H10A 1.0000 . ?
C9 C8 1.391(3) . ?
C9 C4 1.393(3) . ?
C4 C5 1.403(3) . ?
C4 N2 1.465(3) . ?
N2 C3 1.370(3) . ?
C21 C20 1.395(3) . ?
C21 C22 1.513(3) . ?
C22 C23 1.529(4) . ?
C22 C24 1.531(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 C19 1.373(4) . ?
C20 H20A 0.9500 . ?
C19 C18 1.376(4) . ?
C19 H19A 0.9500 . ?
C18 H18A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 C3 1.360(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 C13 1.512(4) . ?
C6 C7 1.370(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(4) . ?
C13 C15 1.529(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F3 C58 1.345(3) . ?
C58 C59 1.363(4) . ?
C58 C57 1.371(4) . ?
C57 F2 1.361(3) . ?
C57 C56 1.365(3) . ?
C56 F1 1.360(3) . ?
C56 C55 1.387(3) . ?
C55 C60 1.396(3) . ?
C55 B1 1.653(4) . ?
C67 C68 1.382(4) . ?
C67 C72 1.393(4) . ?
C67 B1 1.654(4) . ?
C72 F15 1.350(3) . ?
C72 C71 1.374(4) . ?
C71 F14 1.347(3) . ?
C71 C70 1.359(4) . ?
C70 F13 1.350(3) . ?
C70 C69 1.374(4) . ?
C68 F11 1.360(3) . ?
C68 C69 1.381(4) . ?
C69 F12 1.340(3) . ?
C73 C78 1.387(3) . ?
C73 C74 1.389(3) . ?
C73 B1 1.656(4) . ?
C74 F16 1.360(3) . ?
C74 C75 1.372(4) . ?
C75 F17 1.348(3) . ?
C75 C76 1.371(4) . ?
C76 F18 1.345(3) . ?
C76 C77 1.368(4) . ?
C77 F19 1.351(3) . ?
C77 C78 1.377(4) . ?
C78 F20 1.363(3) . ?
C61 C66 1.384(3) . ?
C61 C62 1.384(3) . ?
C61 B1 1.651(4) . ?
C66 F10 1.346(3) . ?
C66 C65 1.378(3) . ?
C65 F9 1.355(3) . ?
C65 C64 1.364(4) . ?
C64 F8 1.348(3) . ?
C64 C63 1.374(4) . ?
C63 F7 1.353(3) . ?
C63 C62 1.365(4) . ?
C62 F6 1.365(3) . ?
C59 F4 1.344(3) . ?
C59 C60 1.380(3) . ?
Al1 Al1 2.5834(16) 3_557 ?
Al1 H100 1.66(2) . ?
Al1 H101 1.51(2) . ?

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
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C25 C17 111.7(3) . . ?
C27 C25 C26 110.6(3) . . ?
C17 C25 C26 110.5(2) . . ?
C27 C25 H25A 107.9 . . ?
C17 C25 H25A 107.9 . . ?
C26 C25 H25A 107.9 . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C25 119.2(2) . . ?
C16 C17 C25 123.9(2) . . ?
C17 C16 C21 123.8(2) . . ?
C17 C16 N1 117.5(2) . . ?
C21 C16 N1 118.7(2) . . ?
C1 N1 C2 110.47(19) . . ?
C1 N1 C16 123.2(2) . . ?
C2 N1 C16 126.1(2) . . ?
N2 C1 N1 105.2(2) . . ?
N2 C1 Al1 128.51(18) . . ?
N1 C1 Al1 125.78(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 C12 112.9(2) . . ?
C9 C10 C11 109.7(2) . . ?
C12 C10 C11 110.0(2) . . ?
C9 C10 H10A 108.1 . . ?
C12 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C10 119.2(2) . . ?
C4 C9 C10 123.3(2) . . ?
C9 C4 C5 123.5(2) . . ?
C9 C4 N2 119.0(2) . . ?
C5 C4 N2 117.4(2) . . ?
C1 N2 C3 110.6(2) . . ?
C1 N2 C4 124.3(2) . . ?
C3 N2 C4 125.0(2) . . ?
C20 C21 C16 116.0(2) . . ?
C20 C21 C22 120.2(2) . . ?
C16 C21 C22 123.7(2) . . ?
C21 C22 C23 110.0(2) . . ?
C21 C22 C24 112.3(2) . . ?
C23 C22 C24 110.3(2) . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 H3A 126.7 . . ?
N2 C3 H3A 126.7 . . ?
C6 C5 C4 116.1(2) . . ?
C6 C5 C13 119.4(2) . . ?
C4 C5 C13 124.5(2) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 112.6(2) . . ?
C5 C13 C15 110.9(3) . . ?
C14 C13 C15 109.7(2) . . ?
C5 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
C15 C13 H13A 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F3 C58 C59 120.2(2) . . ?
F3 C58 C57 120.4(3) . . ?
C59 C58 C57 119.4(2) . . ?
F2 C57 C56 121.1(2) . . ?
F2 C57 C58 120.1(2) . . ?
C56 C57 C58 118.7(3) . . ?
F1 C56 C57 115.7(2) . . ?
F1 C56 C55 118.5(2) . . ?
C57 C56 C55 125.7(2) . . ?
C56 C55 C60 112.4(2) . . ?
C56 C55 B1 120.2(2) . . ?
C60 C55 B1 126.4(2) . . ?
C68 C67 C72 113.2(2) . . ?
C68 C67 B1 128.2(2) . . ?
C72 C67 B1 118.4(2) . . ?
F15 C72 C71 115.8(2) . . ?
F15 C72 C67 119.5(2) . . ?
C71 C72 C67 124.7(3) . . ?
F14 C71 C70 120.2(3) . . ?
F14 C71 C72 120.7(3) . . ?
C70 C71 C72 119.1(3) . . ?
F13 C70 C71 121.2(3) . . ?
F13 C70 C69 119.2(3) . . ?
C71 C70 C69 119.6(3) . . ?
F11 C68 C69 115.6(2) . . ?
F11 C68 C67 120.4(2) . . ?
C69 C68 C67 124.0(3) . . ?
F12 C69 C70 120.3(3) . . ?
F12 C69 C68 120.3(3) . . ?
C70 C69 C68 119.4(3) . . ?
C78 C73 C74 112.3(2) . . ?
C78 C73 B1 127.1(2) . . ?
C74 C73 B1 119.8(2) . . ?
F16 C74 C75 115.9(2) . . ?
F16 C74 C73 118.8(2) . . ?
C75 C74 C73 125.3(2) . . ?
F17 C75 C76 120.0(2) . . ?
F17 C75 C74 120.8(2) . . ?
C76 C75 C74 119.2(2) . . ?
F18 C76 C77 119.9(3) . . ?
F18 C76 C75 121.3(3) . . ?
C77 C76 C75 118.7(3) . . ?
F19 C77 C76 119.3(2) . . ?
F19 C77 C78 120.8(2) . . ?
C76 C77 C78 119.9(3) . . ?
F20 C78 C77 114.6(2) . . ?
F20 C78 C73 120.9(2) . . ?
C77 C78 C73 124.5(2) . . ?
C66 C61 C62 113.4(2) . . ?
C66 C61 B1 126.9(2) . . ?
C62 C61 B1 119.5(2) . . ?
F10 C66 C65 115.7(2) . . ?
F10 C66 C61 121.0(2) . . ?
C65 C66 C61 123.3(2) . . ?
F9 C65 C64 119.6(2) . . ?
F9 C65 C66 119.9(2) . . ?
C64 C65 C66 120.4(2) . . ?
F8 C64 C65 120.4(2) . . ?
F8 C64 C63 121.0(2) . . ?
C65 C64 C63 118.7(3) . . ?
F7 C63 C62 121.4(2) . . ?
F7 C63 C64 119.4(2) . . ?
C62 C63 C64 119.1(2) . . ?
F6 C62 C63 115.8(2) . . ?
F6 C62 C61 119.1(2) . . ?
C63 C62 C61 125.0(2) . . ?
F4 C59 C58 119.9(2) . . ?
F4 C59 C60 120.2(2) . . ?
C58 C59 C60 119.9(2) . . ?
F5 C60 C59 114.8(2) . . ?
F5 C60 C55 121.4(2) . . ?
C59 C60 C55 123.8(2) . . ?
C61 B1 C55 112.6(2) . . ?
C61 B1 C67 102.0(2) . . ?
C55 B1 C67 115.5(2) . . ?
C61 B1 C73 115.3(2) . . ?
C55 B1 C73 99.9(2) . . ?
C67 B1 C73 112.1(2) . . ?
C1 Al1 Al1 107.17(8) . 3_557 ?
C1 Al1 H100 104.0(8) . . ?
Al1 Al1 H100 40.7(8) 3_557 . ?
C1 Al1 H101 128.5(9) . . ?
Al1 Al1 H101 124.3(9) 3_557 . ?
H100 Al1 H101 114.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C25 C17 C18 -63.7(4) . . . . ?
C26 C25 C17 C18 59.9(4) . . . . ?
C27 C25 C17 C16 119.1(3) . . . . ?
C26 C25 C17 C16 -117.2(3) . . . . ?
C18 C17 C16 C21 -2.0(4) . . . . ?
C25 C17 C16 C21 175.2(3) . . . . ?
C18 C17 C16 N1 179.3(2) . . . . ?
C25 C17 C16 N1 -3.4(4) . . . . ?
C17 C16 N1 C1 -85.9(3) . . . . ?
C21 C16 N1 C1 95.4(3) . . . . ?
C17 C16 N1 C2 87.5(3) . . . . ?
C21 C16 N1 C2 -91.2(3) . . . . ?
C2 N1 C1 N2 -0.1(3) . . . . ?
C16 N1 C1 N2 174.2(2) . . . . ?
C2 N1 C1 Al1 172.65(17) . . . . ?
C16 N1 C1 Al1 -13.1(3) . . . . ?
C12 C10 C9 C8 -45.5(3) . . . . ?
C11 C10 C9 C8 77.5(3) . . . . ?
C12 C10 C9 C4 137.1(3) . . . . ?
C11 C10 C9 C4 -99.9(3) . . . . ?
C8 C9 C4 C5 -0.2(4) . . . . ?
C10 C9 C4 C5 177.3(2) . . . . ?
C8 C9 C4 N2 -177.7(2) . . . . ?
C10 C9 C4 N2 -0.2(4) . . . . ?
N1 C1 N2 C3 0.5(3) . . . . ?
Al1 C1 N2 C3 -171.99(18) . . . . ?
N1 C1 N2 C4 -175.6(2) . . . . ?
Al1 C1 N2 C4 11.9(3) . . . . ?
C9 C4 N2 C1 -98.4(3) . . . . ?
C5 C4 N2 C1 84.0(3) . . . . ?
C9 C4 N2 C3 86.1(3) . . . . ?
C5 C4 N2 C3 -91.6(3) . . . . ?
C17 C16 C21 C20 1.6(4) . . . . ?
N1 C16 C21 C20 -179.8(2) . . . . ?
C17 C16 C21 C22 -175.2(2) . . . . ?
N1 C16 C21 C22 3.4(4) . . . . ?
C20 C21 C22 C23 -82.4(3) . . . . ?
C16 C21 C22 C23 94.3(3) . . . . ?
C20 C21 C22 C24 40.9(3) . . . . ?
C16 C21 C22 C24 -142.4(3) . . . . ?
C16 C21 C20 C19 -0.1(4) . . . . ?
C22 C21 C20 C19 176.8(3) . . . . ?
C21 C20 C19 C18 -0.8(5) . . . . ?
C20 C19 C18 C17 0.4(5) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C25 C17 C18 C19 -176.4(3) . . . . ?
C1 N1 C2 C3 -0.4(3) . . . . ?
C16 N1 C2 C3 -174.4(2) . . . . ?
N1 C2 C3 N2 0.6(3) . . . . ?
C1 N2 C3 C2 -0.7(3) . . . . ?
C4 N2 C3 C2 175.4(2) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
N2 C4 C5 C6 178.5(2) . . . . ?
C9 C4 C5 C13 -179.3(3) . . . . ?
N2 C4 C5 C13 -1.8(4) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C13 C5 C6 C7 178.9(3) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C4 C9 C8 C7 -0.4(4) . . . . ?
C10 C9 C8 C7 -177.9(2) . . . . ?
C6 C5 C13 C14 -50.3(4) . . . . ?
C4 C5 C13 C14 130.0(3) . . . . ?
C6 C5 C13 C15 73.0(3) . . . . ?
C4 C5 C13 C15 -106.7(3) . . . . ?
F3 C58 C57 F2 -0.7(4) . . . . ?
C59 C58 C57 F2 179.7(2) . . . . ?
F3 C58 C57 C56 179.1(2) . . . . ?
C59 C58 C57 C56 -0.5(4) . . . . ?
F2 C57 C56 F1 2.8(4) . . . . ?
C58 C57 C56 F1 -177.0(2) . . . . ?
F2 C57 C56 C55 -179.1(2) . . . . ?
C58 C57 C56 C55 1.1(4) . . . . ?
F1 C56 C55 C60 177.3(2) . . . . ?
C57 C56 C55 C60 -0.7(4) . . . . ?
F1 C56 C55 B1 8.2(3) . . . . ?
C57 C56 C55 B1 -169.8(3) . . . . ?
C68 C67 C72 F15 -179.2(2) . . . . ?
B1 C67 C72 F15 -3.5(4) . . . . ?
C68 C67 C72 C71 2.4(4) . . . . ?
B1 C67 C72 C71 178.1(3) . . . . ?
F15 C72 C71 F14 0.0(4) . . . . ?
C67 C72 C71 F14 178.4(2) . . . . ?
F15 C72 C71 C70 -178.7(2) . . . . ?
C67 C72 C71 C70 -0.2(4) . . . . ?
F14 C71 C70 F13 -0.2(4) . . . . ?
C72 C71 C70 F13 178.5(2) . . . . ?
F14 C71 C70 C69 -179.9(2) . . . . ?
C72 C71 C70 C69 -1.3(4) . . . . ?
C72 C67 C68 F11 178.1(2) . . . . ?
B1 C67 C68 F11 2.9(4) . . . . ?
C72 C67 C68 C69 -3.2(4) . . . . ?
B1 C67 C68 C69 -178.4(3) . . . . ?
F13 C70 C69 F12 0.1(4) . . . . ?
C71 C70 C69 F12 179.9(2) . . . . ?
F13 C70 C69 C68 -179.3(2) . . . . ?
C71 C70 C69 C68 0.5(4) . . . . ?
F11 C68 C69 F12 1.3(4) . . . . ?
C67 C68 C69 F12 -177.4(2) . . . . ?
F11 C68 C69 C70 -179.3(2) . . . . ?
C67 C68 C69 C70 2.0(4) . . . . ?
C78 C73 C74 F16 179.1(2) . . . . ?
B1 C73 C74 F16 8.5(3) . . . . ?
C78 C73 C74 C75 -0.2(4) . . . . ?
B1 C73 C74 C75 -170.8(2) . . . . ?
F16 C74 C75 F17 2.0(3) . . . . ?
C73 C74 C75 F17 -178.7(2) . . . . ?
F16 C74 C75 C76 -179.7(2) . . . . ?
C73 C74 C75 C76 -0.4(4) . . . . ?
F17 C75 C76 F18 0.3(4) . . . . ?
C74 C75 C76 F18 -178.1(2) . . . . ?
F17 C75 C76 C77 179.5(2) . . . . ?
C74 C75 C76 C77 1.2(4) . . . . ?
F18 C76 C77 F19 -2.6(4) . . . . ?
C75 C76 C77 F19 178.1(2) . . . . ?
F18 C76 C77 C78 177.9(2) . . . . ?
C75 C76 C77 C78 -1.4(4) . . . . ?
F19 C77 C78 F20 -0.8(3) . . . . ?
C76 C77 C78 F20 178.8(2) . . . . ?
F19 C77 C78 C73 -178.7(2) . . . . ?
C76 C77 C78 C73 0.9(4) . . . . ?
C74 C73 C78 F20 -177.8(2) . . . . ?
B1 C73 C78 F20 -8.1(4) . . . . ?
C74 C73 C78 C77 -0.1(4) . . . . ?
B1 C73 C78 C77 169.7(2) . . . . ?
C62 C61 C66 F10 178.2(2) . . . . ?
B1 C61 C66 F10 3.1(4) . . . . ?
C62 C61 C66 C65 -1.6(3) . . . . ?
B1 C61 C66 C65 -176.7(2) . . . . ?
F10 C66 C65 F9 0.3(3) . . . . ?
C61 C66 C65 F9 -179.9(2) . . . . ?
F10 C66 C65 C64 -179.0(2) . . . . ?
C61 C66 C65 C64 0.8(4) . . . . ?
F9 C65 C64 F8 0.7(3) . . . . ?
C66 C65 C64 F8 -179.9(2) . . . . ?
F9 C65 C64 C63 -179.5(2) . . . . ?
C66 C65 C64 C63 -0.1(4) . . . . ?
F8 C64 C63 F7 0.0(4) . . . . ?
C65 C64 C63 F7 -179.8(2) . . . . ?
F8 C64 C63 C62 -179.7(2) . . . . ?
C65 C64 C63 C62 0.5(4) . . . . ?
F7 C63 C62 F6 -0.9(3) . . . . ?
C64 C63 C62 F6 178.8(2) . . . . ?
F7 C63 C62 C61 178.7(2) . . . . ?
C64 C63 C62 C61 -1.5(4) . . . . ?
C66 C61 C62 F6 -178.4(2) . . . . ?
B1 C61 C62 F6 -2.9(3) . . . . ?
C66 C61 C62 C63 2.0(3) . . . . ?
B1 C61 C62 C63 177.5(2) . . . . ?
F3 C58 C59 F4 -0.5(4) . . . . ?
C57 C58 C59 F4 179.1(2) . . . . ?
F3 C58 C59 C60 -179.9(2) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
F4 C59 C60 F5 -0.1(3) . . . . ?
C58 C59 C60 F5 179.3(2) . . . . ?
F4 C59 C60 C55 -178.7(2) . . . . ?
C58 C59 C60 C55 0.6(4) . . . . ?
C56 C55 C60 F5 -178.7(2) . . . . ?
B1 C55 C60 F5 -10.4(4) . . . . ?
C56 C55 C60 C59 -0.1(4) . . . . ?
B1 C55 C60 C59 168.1(2) . . . . ?
C66 C61 B1 C55 -130.3(2) . . . . ?
C62 C61 B1 C55 54.9(3) . . . . ?
C66 C61 B1 C67 105.3(3) . . . . ?
C62 C61 B1 C67 -69.6(3) . . . . ?
C66 C61 B1 C73 -16.5(4) . . . . ?
C62 C61 B1 C73 168.6(2) . . . . ?
C56 C55 B1 C61 -172.2(2) . . . . ?
C60 C55 B1 C61 20.4(4) . . . . ?
C56 C55 B1 C67 -55.5(3) . . . . ?
C60 C55 B1 C67 137.1(3) . . . . ?
C56 C55 B1 C73 64.9(3) . . . . ?
C60 C55 B1 C73 -102.5(3) . . . . ?
C68 C67 B1 C61 107.9(3) . . . . ?
C72 C67 B1 C61 -67.1(3) . . . . ?
C68 C67 B1 C55 -14.6(4) . . . . ?
C72 C67 B1 C55 170.4(2) . . . . ?
C68 C67 B1 C73 -128.1(3) . . . . ?
C72 C67 B1 C73 56.9(3) . . . . ?
C78 C73 B1 C61 136.1(3) . . . . ?
C74 C73 B1 C61 -54.9(3) . . . . ?
C78 C73 B1 C55 -103.0(3) . . . . ?
C74 C73 B1 C55 66.1(3) . . . . ?
C78 C73 B1 C67 19.9(4) . . . . ?
C74 C73 B1 C67 -171.1(2) . . . . ?
N2 C1 Al1 Al1 85.0(2) . . . 3_557 ?
N1 C1 Al1 Al1 -86.0(2) . . . 3_557 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.76
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_lc002
_database_code_depnum_ccdc_archive 'CCDC 1453309'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 Al N2'
_chemical_formula_weight         278.32

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

_symmetry_cell_setting           MonoClinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.8284(10)
_cell_length_b                   11.5141(10)
_cell_length_c                   12.6491(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.135(4)
_cell_angle_gamma                90.00
_cell_volume                     1584.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3552
_cell_measurement_theta_min      4.983
_cell_measurement_theta_max      53.444

_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14251
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.43
_reflns_number_total             3614
_reflns_number_gt                2690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0338P)²+0.5633P] 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         3614
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Al1 Al 0.54519(5) 0.97674(4) 0.17885(4) 0.02794(14) Uani 1 1 d . . .
N1 N 0.32773(12) 0.81548(10) 0.04000(11) 0.0239(3) Uani 1 1 d . . .
N2 N 0.27042(12) 0.94603(10) 0.12890(11) 0.0244(3) Uani 1 1 d . . .
C1 C 0.37036(14) 0.90820(12) 0.11105(12) 0.0224(3) Uani 1 1 d . . .
C2 C 0.16820(15) 0.87855(14) 0.06996(15) 0.0319(4) Uani 1 1 d . . .
H2A H 0.0879 0.8884 0.0687 0.038 Uiso 1 1 calc R . .
C3 C 0.20476(15) 0.79630(14) 0.01471(15) 0.0315(4) Uani 1 1 d . . .
H3A H 0.1553 0.7364 -0.0327 0.038 Uiso 1 1 calc R . .
C4 C 0.40260(16) 0.73904(14) -0.00082(14) 0.0291(4) Uani 1 1 d . . .
H4A H 0.4717 0.7842 -0.0056 0.035 Uiso 1 1 calc R . .
H4B H 0.3514 0.7105 -0.0789 0.035 Uiso 1 1 calc R . .
C5 C 0.45292(14) 0.63680(13) 0.07829(13) 0.0248(3) Uani 1 1 d . . .
C6 C 0.56766(16) 0.64415(17) 0.16937(16) 0.0386(4) Uani 1 1 d . . .
H6A H 0.6150 0.7132 0.1806 0.046 Uiso 1 1 calc R . .
C7 C 0.61283(19) 0.55069(19) 0.24368(17) 0.0509(6) Uani 1 1 d . . .
H7A H 0.6908 0.5561 0.3059 0.061 Uiso 1 1 calc R . .
C8 C 0.5444(2) 0.44989(18) 0.22711(17) 0.0502(5) Uani 1 1 d . . .
H8A H 0.5755 0.3861 0.2779 0.060 Uiso 1 1 calc R . .
C9 C 0.43141(19) 0.44187(16) 0.13717(16) 0.0420(5) Uani 1 1 d . . .
H9A H 0.3847 0.3725 0.1260 0.050 Uiso 1 1 calc R . .
C10 C 0.38557(15) 0.53499(14) 0.06269(14) 0.0296(4) Uani 1 1 d . . .
H10A H 0.3076 0.5289 0.0007 0.036 Uiso 1 1 calc R . .
C11 C 0.26797(16) 1.04953(13) 0.19585(13) 0.0288(4) Uani 1 1 d . . .
H11A H 0.3534 1.0706 0.2464 0.035 Uiso 1 1 calc R . .
H11B H 0.2235 1.0307 0.2457 0.035 Uiso 1 1 calc R . .
C12 C 0.20713(14) 1.15263(13) 0.12179(13) 0.0232(3) Uani 1 1 d . . .
C13 C 0.22334(16) 1.17635(13) 0.02052(14) 0.0296(4) Uani 1 1 d . . .
H13A H 0.2707 1.1251 -0.0046 0.035 Uiso 1 1 calc R . .
C14 C 0.17055(16) 1.27471(14) -0.04399(14) 0.0334(4) Uani 1 1 d . . .
H14A H 0.1814 1.2899 -0.1132 0.040 Uiso 1 1 calc R . .
C15 C 0.10249(15) 1.35034(14) -0.00769(15) 0.0315(4) Uani 1 1 d . . .
H15A H 0.0669 1.4177 -0.0516 0.038 Uiso 1 1 calc R . .
C16 C 0.08634(15) 1.32766(14) 0.09284(15) 0.0297(4) Uani 1 1 d . . .
H16A H 0.0402 1.3800 0.1183 0.036 Uiso 1 1 calc R . .
C17 C 0.13725(14) 1.22883(13) 0.15684(14) 0.0270(3) Uani 1 1 d . . .
H17A H 0.1243 1.2132 0.2250 0.032 Uiso 1 1 calc R . .
H1A H 0.6079(17) 0.9200(16) 0.2989(17) 0.049(5) Uiso 1 1 d . . .
H1B H 0.5271(17) 1.1060(16) 0.1874(16) 0.044(5) Uiso 1 1 d . . .
H1C H 0.6068(18) 0.9400(17) 0.1002(17) 0.055(6) 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 C1 2.0594(16) . ?
N1 C1 1.3586(19) . ?
N1 C3 1.379(2) . ?
N1 C4 1.4781(19) . ?
N2 C1 1.3593(19) . ?
N2 C2 1.383(2) . ?
N2 C11 1.4689(19) . ?
C2 C3 1.345(2) . ?
C4 C5 1.508(2) . ?
C5 C10 1.387(2) . ?
C5 C6 1.396(2) . ?
C6 C7 1.390(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.389(2) . ?
C11 C12 1.508(2) . ?
C12 C17 1.392(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.392(2) . ?
C14 C15 1.381(2) . ?
C15 C16 1.383(2) . ?
C16 C17 1.389(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 111.28(13) . . ?
C1 N1 C4 125.55(13) . . ?
C3 N1 C4 123.09(13) . . ?
C1 N2 C2 111.32(13) . . ?
C1 N2 C11 124.83(13) . . ?
C2 N2 C11 123.74(13) . . ?
N1 C1 N2 103.92(13) . . ?
N1 C1 Al1 128.87(11) . . ?
N2 C1 Al1 127.20(11) . . ?
C3 C2 N2 106.51(14) . . ?
C2 C3 N1 106.97(14) . . ?
N1 C4 C5 111.56(12) . . ?
C10 C5 C6 119.11(16) . . ?
C10 C5 C4 120.70(14) . . ?
C6 C5 C4 120.19(15) . . ?
C7 C6 C5 120.13(18) . . ?
C8 C7 C6 120.04(18) . . ?
C9 C8 C7 120.13(18) . . ?
C8 C9 C10 120.15(19) . . ?
C5 C10 C9 120.43(16) . . ?
N2 C11 C12 113.15(12) . . ?
C17 C12 C13 118.83(14) . . ?
C17 C12 C11 119.76(13) . . ?
C13 C12 C11 121.36(13) . . ?
C14 C13 C12 120.39(14) . . ?
C15 C14 C13 120.25(15) . . ?
C14 C15 C16 119.71(15) . . ?
C15 C16 C17 120.38(14) . . ?
C16 C17 C12 120.42(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lc005
_database_code_depnum_ccdc_archive 'CCDC 1453310'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H38 Al B2 Br F40 N4'
_chemical_formula_weight         2039.73

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'
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'
Br Br -0.2901 2.4595 '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                   12.4696(10)
_cell_length_b                   13.5438(10)
_cell_length_c                   23.9484(19)
_cell_angle_alpha                89.208(4)
_cell_angle_beta                 88.213(4)
_cell_angle_gamma                79.504(4)
_cell_volume                     3974.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      4.595
_cell_measurement_theta_max      49.960

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9356
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65355
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.63
_reflns_number_total             18261
_reflns_number_gt                11603
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1354P)²+6.8207P] 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         18261
_refine_ls_number_parameters     1187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2112
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Al1 Al 0.62533(10) 0.22021(9) 0.76758(4) 0.0229(3) Uani 1 1 d . . .
B1 B 0.8070(3) 0.2498(3) 0.11651(16) 0.0161(8) Uani 1 1 d . . .
B2 B 0.6461(4) 0.6896(3) 0.58953(17) 0.0205(9) Uani 1 1 d . . .
N1 N 0.5793(3) 0.2362(3) 0.64469(13) 0.0215(7) Uani 1 1 d . . .
N2 N 0.7400(3) 0.2630(2) 0.66020(13) 0.0192(7) Uani 1 1 d . . .
N3 N 0.7066(3) -0.0074(3) 0.76319(13) 0.0236(7) Uani 1 1 d . . .
N4 N 0.6869(3) 0.0488(2) 0.84700(13) 0.0222(7) Uani 1 1 d . . .
F1 F 0.62137(18) 0.14646(16) 0.11989(9) 0.0237(5) Uani 1 1 d . . .
F2 F 0.41607(19) 0.22031(19) 0.09657(10) 0.0309(6) Uani 1 1 d . . .
F3 F 0.35691(19) 0.4166(2) 0.06327(11) 0.0330(6) Uani 1 1 d . . .
F4 F 0.5110(2) 0.53424(17) 0.05327(11) 0.0307(6) Uani 1 1 d . . .
F5 F 0.71831(19) 0.46024(17) 0.07086(10) 0.0260(5) Uani 1 1 d . . .
F6 F 0.73715(19) 0.13361(17) 0.01855(9) 0.0238(5) Uani 1 1 d . . .
F7 F 0.8342(2) -0.04739(18) -0.01474(9) 0.0291(5) Uani 1 1 d . . .
F8 F 1.0037(2) -0.15361(19) 0.04295(11) 0.0386(6) Uani 1 1 d . . .
F9 F 1.0799(2) -0.0675(2) 0.13209(11) 0.0367(6) Uani 1 1 d . . .
F10 F 0.98812(19) 0.11407(19) 0.16487(10) 0.0295(6) Uani 1 1 d . . .
F11 F 1.0010(2) 0.3133(2) 0.17320(10) 0.0318(6) Uani 1 1 d . . .
F12 F 1.1617(2) 0.3816(2) 0.12200(12) 0.0447(7) Uani 1 1 d . . .
F13 F 1.1597(2) 0.4181(2) 0.00915(12) 0.0406(7) Uani 1 1 d . . .
F14 F 0.9898(2) 0.3800(2) -0.05035(10) 0.0331(6) Uani 1 1 d . . .
F15 F 0.82837(18) 0.30705(18) -0.00027(9) 0.0240(5) Uani 1 1 d . . .
F16 F 0.7791(2) 0.08807(18) 0.20471(9) 0.0279(5) Uani 1 1 d . . .
F17 F 0.7295(2) 0.1221(2) 0.31147(10) 0.0373(6) Uani 1 1 d . . .
F18 F 0.7112(2) 0.3105(2) 0.35467(10) 0.0428(7) Uani 1 1 d . . .
F19 F 0.7421(2) 0.4650(2) 0.28616(11) 0.0432(7) Uani 1 1 d . . .
F20 F 0.7894(2) 0.43451(18) 0.17832(10) 0.0317(6) Uani 1 1 d . . .
F21 F 0.44504(19) 0.64250(17) 0.55169(10) 0.0270(5) Uani 1 1 d . . .
F22 F 0.2623(2) 0.7673(2) 0.52607(10) 0.0357(6) Uani 1 1 d . . .
F23 F 0.2521(2) 0.9704(2) 0.52875(12) 0.0451(7) Uani 1 1 d . . .
F24 F 0.4316(2) 1.04436(18) 0.55859(11) 0.0401(7) Uani 1 1 d . . .
F25 F 0.6129(2) 0.92279(18) 0.58602(10) 0.0304(6) Uani 1 1 d . . .
F26 F 0.5923(2) 0.68169(18) 0.46546(9) 0.0286(5) Uani 1 1 d . . .
F27 F 0.6915(2) 0.5490(2) 0.39308(10) 0.0392(7) Uani 1 1 d . . .
F28 F 0.8583(3) 0.4005(2) 0.42478(12) 0.0451(7) Uani 1 1 d . . .
F29 F 0.9108(2) 0.38090(19) 0.53438(12) 0.0389(6) Uani 1 1 d . . .
F30 F 0.8045(2) 0.50821(19) 0.60962(9) 0.0307(6) Uani 1 1 d . . .
F31 F 0.7485(2) 0.79932(19) 0.50732(10) 0.0344(6) Uani 1 1 d . . .
F32 F 0.9461(3) 0.8487(2) 0.50903(13) 0.0526(8) Uani 1 1 d . . .
F33 F 1.0700(2) 0.8095(2) 0.60112(16) 0.0537(9) Uani 1 1 d . . .
F34 F 0.9895(2) 0.7227(2) 0.69225(14) 0.0504(8) Uani 1 1 d . . .
F35 F 0.7959(2) 0.6720(2) 0.69181(10) 0.0375(6) Uani 1 1 d . . .
F36 F 0.5923(2) 0.80298(18) 0.69002(9) 0.0279(5) Uani 1 1 d . . .
F37 F 0.5123(2) 0.7461(2) 0.78603(9) 0.0365(6) Uani 1 1 d . . .
F38 F 0.4642(2) 0.5567(2) 0.79843(10) 0.0357(6) Uani 1 1 d . . .
F39 F 0.4936(2) 0.43129(18) 0.70968(11) 0.0350(6) Uani 1 1 d . . .
F40 F 0.5789(2) 0.48392(17) 0.61402(10) 0.0294(5) Uani 1 1 d . . .
C1 C 0.6499(3) 0.2416(3) 0.68627(15) 0.0190(8) Uani 1 1 d . . .
C2 C 0.6266(4) 0.2537(3) 0.59402(16) 0.0265(9) Uani 1 1 d . . .
H2 H 0.5939 0.2542 0.5587 0.032 Uiso 1 1 calc R . .
C3 C 0.7286(3) 0.2702(3) 0.60351(16) 0.0246(9) Uani 1 1 d . . .
H3 H 0.7813 0.2840 0.5764 0.030 Uiso 1 1 calc R . .
C4 C 0.4647(3) 0.2266(3) 0.65195(16) 0.0269(9) Uani 1 1 d . . .
H4A H 0.4427 0.1922 0.6191 0.032 Uiso 1 1 calc R . .
H4B H 0.4188 0.2943 0.6540 0.032 Uiso 1 1 calc R . .
C5 C 0.4455(3) 0.1683(3) 0.70410(16) 0.0241(9) Uani 1 1 d . . .
C6 C 0.4479(3) 0.0653(3) 0.70206(17) 0.0275(9) Uani 1 1 d . . .
H6 H 0.4634 0.0309 0.6676 0.033 Uiso 1 1 calc R . .
C7 C 0.4277(4) 0.0125(4) 0.75040(19) 0.0330(10) Uani 1 1 d . . .
H7 H 0.4303 -0.0580 0.7488 0.040 Uiso 1 1 calc R . .
C8 C 0.4039(4) 0.0616(4) 0.80037(18) 0.0335(10) Uani 1 1 d . . .
H8 H 0.3895 0.0250 0.8330 0.040 Uiso 1 1 calc R . .
C9 C 0.4010(4) 0.1638(3) 0.80343(17) 0.0290(9) Uani 1 1 d . . .
H9 H 0.3851 0.1973 0.8381 0.035 Uiso 1 1 calc R . .
C10 C 0.4216(3) 0.2180(3) 0.75544(16) 0.0240(8) Uani 1 1 d . . .
H10 H 0.4194 0.2883 0.7575 0.029 Uiso 1 1 calc R . .
C11 C 0.8416(3) 0.2723(3) 0.68845(16) 0.0243(8) Uani 1 1 d . . .
H11A H 0.8818 0.3162 0.6658 0.029 Uiso 1 1 calc R . .
H11B H 0.8888 0.2053 0.6913 0.029 Uiso 1 1 calc R . .
C12 C 0.8176(3) 0.3156(3) 0.74598(17) 0.0236(8) Uani 1 1 d . . .
C13 C 0.7705(4) 0.4166(3) 0.75306(18) 0.0294(9) Uani 1 1 d . . .
H13 H 0.7506 0.4579 0.7213 0.035 Uiso 1 1 calc R . .
C14 C 0.7528(4) 0.4565(3) 0.8060(2) 0.0349(11) Uani 1 1 d . . .
H14 H 0.7194 0.5249 0.8104 0.042 Uiso 1 1 calc R . .
C15 C 0.7833(4) 0.3976(3) 0.85271(19) 0.0321(10) Uani 1 1 d . . .
H15 H 0.7712 0.4257 0.8890 0.039 Uiso 1 1 calc R . .
C16 C 0.8311(3) 0.2979(3) 0.84636(18) 0.0272(9) Uani 1 1 d . . .
H16 H 0.8534 0.2579 0.8783 0.033 Uiso 1 1 calc R . .
C17 C 0.8471(3) 0.2555(3) 0.79293(17) 0.0234(8) Uani 1 1 d . . .
H17 H 0.8777 0.1863 0.7887 0.028 Uiso 1 1 calc R . .
C18 C 0.6785(3) 0.0783(3) 0.79319(15) 0.0193(8) Uani 1 1 d . . .
C19 C 0.7314(4) -0.0889(3) 0.79856(19) 0.0323(10) Uani 1 1 d . . .
H19 H 0.7534 -0.1570 0.7878 0.039 Uiso 1 1 calc R . .
C20 C 0.7190(4) -0.0548(3) 0.85070(18) 0.0313(10) Uani 1 1 d . . .
H20 H 0.7301 -0.0937 0.8840 0.038 Uiso 1 1 calc R . .
C21 C 0.7205(4) -0.0145(3) 0.70237(16) 0.0272(9) Uani 1 1 d . . .
H21A H 0.6621 0.0347 0.6850 0.033 Uiso 1 1 calc R . .
H21B H 0.7115 -0.0824 0.6908 0.033 Uiso 1 1 calc R . .
C22 C 0.8289(4) 0.0043(3) 0.68044(17) 0.0257(9) Uani 1 1 d . . .
C23 C 0.9204(4) -0.0061(4) 0.7134(2) 0.0358(10) Uani 1 1 d . . .
H23 H 0.9147 -0.0238 0.7518 0.043 Uiso 1 1 calc R . .
C24 C 1.0199(4) 0.0093(4) 0.6907(3) 0.0518(14) Uani 1 1 d . . .
H24 H 1.0819 0.0027 0.7134 0.062 Uiso 1 1 calc R . .
C25 C 1.0282(5) 0.0342(4) 0.6350(3) 0.0560(16) Uani 1 1 d . . .
H25 H 1.0965 0.0441 0.6194 0.067 Uiso 1 1 calc R . .
C26 C 0.9389(6) 0.0449(4) 0.6015(2) 0.0544(17) Uani 1 1 d . . .
H26 H 0.9454 0.0623 0.5631 0.065 Uiso 1 1 calc R . .
C27 C 0.8391(4) 0.0300(3) 0.62441(18) 0.0341(10) Uani 1 1 d . . .
H27 H 0.7773 0.0375 0.6015 0.041 Uiso 1 1 calc R . .
C28 C 0.6697(3) 0.1155(3) 0.89592(15) 0.0254(9) Uani 1 1 d . . .
H28A H 0.6919 0.1800 0.8853 0.031 Uiso 1 1 calc R . .
H28B H 0.7181 0.0845 0.9258 0.031 Uiso 1 1 calc R . .
C29 C 0.5548(3) 0.1372(3) 0.91900(15) 0.0231(8) Uani 1 1 d . . .
C30 C 0.4974(4) 0.0597(3) 0.93145(17) 0.0300(9) Uani 1 1 d . . .
H30 H 0.5305 -0.0082 0.9249 0.036 Uiso 1 1 calc R . .
C31 C 0.3913(4) 0.0829(4) 0.95349(19) 0.0369(11) Uani 1 1 d . . .
H31 H 0.3526 0.0301 0.9622 0.044 Uiso 1 1 calc R . .
C32 C 0.3412(4) 0.1813(4) 0.96302(19) 0.0365(11) Uani 1 1 d . . .
H32 H 0.2681 0.1965 0.9773 0.044 Uiso 1 1 calc R . .
C33 C 0.3999(4) 0.2573(4) 0.95132(19) 0.0340(10) Uani 1 1 d . . .
H33 H 0.3670 0.3252 0.9583 0.041 Uiso 1 1 calc R . .
C34 C 0.5054(4) 0.2357(3) 0.92968(17) 0.0283(9) Uani 1 1 d . . .
H34 H 0.5444 0.2886 0.9221 0.034 Uiso 1 1 calc R . .
C35 C 0.6830(3) 0.2976(3) 0.09536(14) 0.0154(7) Uani 1 1 d . . .
C36 C 0.5995(3) 0.2419(3) 0.10092(14) 0.0167(7) Uani 1 1 d . . .
C37 C 0.4914(3) 0.2798(3) 0.08987(15) 0.0206(8) Uani 1 1 d . . .
C38 C 0.4615(3) 0.3774(3) 0.07359(15) 0.0219(8) Uani 1 1 d . . .
C39 C 0.5402(3) 0.4362(3) 0.06818(15) 0.0210(8) Uani 1 1 d . . .
C40 C 0.6476(3) 0.3959(3) 0.07844(14) 0.0177(7) Uani 1 1 d . . .
C41 C 0.8534(3) 0.1335(3) 0.09568(14) 0.0165(7) Uani 1 1 d . . .
C42 C 0.8209(3) 0.0871(3) 0.04948(14) 0.0185(8) Uani 1 1 d . . .
C43 C 0.8695(3) -0.0075(3) 0.03149(15) 0.0203(8) Uani 1 1 d . . .
C44 C 0.9552(3) -0.0615(3) 0.06001(17) 0.0246(9) Uani 1 1 d . . .
C45 C 0.9931(3) -0.0180(3) 0.10472(17) 0.0247(9) Uani 1 1 d . . .
C46 C 0.9431(3) 0.0764(3) 0.12091(15) 0.0206(8) Uani 1 1 d . . .
C47 C 0.9024(3) 0.3079(3) 0.08978(15) 0.0180(7) Uani 1 1 d . . .
C48 C 0.9920(3) 0.3283(3) 0.11744(15) 0.0225(8) Uani 1 1 d . . .
C49 C 1.0781(3) 0.3648(3) 0.09163(18) 0.0287(9) Uani 1 1 d . . .
C50 C 1.0782(3) 0.3826(3) 0.03492(18) 0.0278(9) Uani 1 1 d . . .
C51 C 0.9908(3) 0.3635(3) 0.00528(16) 0.0235(8) Uani 1 1 d . . .
C52 C 0.9080(3) 0.3273(3) 0.03239(15) 0.0195(8) Uani 1 1 d . . .
C53 C 0.7908(3) 0.2599(3) 0.18520(15) 0.0194(8) Uani 1 1 d . . .
C54 C 0.7728(3) 0.1841(3) 0.22213(15) 0.0222(8) Uani 1 1 d . . .
C55 C 0.7473(3) 0.2001(4) 0.27868(16) 0.0269(9) Uani 1 1 d . . .
C56 C 0.7384(3) 0.2935(4) 0.30023(15) 0.0287(10) Uani 1 1 d . . .
C57 C 0.7553(3) 0.3714(3) 0.26591(17) 0.0283(9) Uani 1 1 d . . .
C58 C 0.7788(3) 0.3531(3) 0.21022(16) 0.0247(9) Uani 1 1 d . . .
C59 C 0.5403(3) 0.7746(3) 0.56931(14) 0.0201(8) Uani 1 1 d . . .
C60 C 0.4459(3) 0.7427(3) 0.55454(14) 0.0225(8) Uani 1 1 d . . .
C61 C 0.3496(3) 0.8053(3) 0.54115(16) 0.0263(9) Uani 1 1 d . . .
C62 C 0.3442(4) 0.9078(3) 0.54233(16) 0.0296(10) Uani 1 1 d . . .
C63 C 0.4347(4) 0.9442(3) 0.55729(16) 0.0285(10) Uani 1 1 d . . .
C64 C 0.5291(3) 0.8781(3) 0.57069(15) 0.0233(8) Uani 1 1 d . . .
C65 C 0.6908(3) 0.6019(3) 0.54233(15) 0.0203(8) Uani 1 1 d . . .
C66 C 0.6684(3) 0.6065(3) 0.48618(15) 0.0227(8) Uani 1 1 d . . .
C67 C 0.7198(4) 0.5394(3) 0.44668(16) 0.0255(9) Uani 1 1 d . . .
C68 C 0.8029(4) 0.4634(3) 0.46242(18) 0.0299(9) Uani 1 1 d . . .
C69 C 0.8301(4) 0.4552(3) 0.51808(19) 0.0287(9) Uani 1 1 d . . .
C70 C 0.7737(3) 0.5222(3) 0.55591(15) 0.0229(8) Uani 1 1 d . . .
C71 C 0.7590(3) 0.7342(3) 0.59914(16) 0.0226(8) Uani 1 1 d . . .
C72 C 0.8052(4) 0.7800(3) 0.55435(16) 0.0266(9) Uani 1 1 d . . .
C73 C 0.9076(4) 0.8050(3) 0.5543(2) 0.0359(11) Uani 1 1 d . . .
C74 C 0.9712(4) 0.7858(3) 0.6007(2) 0.0362(11) Uani 1 1 d . . .
C75 C 0.9294(4) 0.7419(3) 0.6464(2) 0.0327(10) Uani 1 1 d . . .
C76 C 0.8269(3) 0.7173(3) 0.64514(17) 0.0259(9) Uani 1 1 d . . .
C77 C 0.5959(3) 0.6456(3) 0.64715(15) 0.0189(8) Uani 1 1 d . . .
C78 C 0.5714(3) 0.7079(3) 0.69332(15) 0.0204(8) Uani 1 1 d . . .
C79 C 0.5294(3) 0.6806(3) 0.74351(15) 0.0232(8) Uani 1 1 d . . .
C80 C 0.5042(3) 0.5860(3) 0.74946(16) 0.0264(9) Uani 1 1 d . . .
C81 C 0.5194(3) 0.5238(3) 0.70472(17) 0.0230(8) Uani 1 1 d . . .
C82 C 0.5652(3) 0.5530(3) 0.65520(15) 0.0218(8) Uani 1 1 d . . .
H H 0.599(4) 0.291(4) 0.812(2) 0.038(13) Uiso 1 1 d . . .
Br1 Br 0.84259(8) 0.73974(8) 0.38074(4) 0.0966(3) Uani 1 1 d . . .
C83 C 0.8828(5) 0.6836(5) 0.3130(2) 0.103(3) Uiso 1 1 d G . .
C84 C 0.9336(6) 0.5838(5) 0.3077(3) 0.107(3) Uiso 1 1 d G . .
H84A H 0.9502 0.5434 0.3401 0.128 Uiso 1 1 calc R . .
C85 C 0.9601(6) 0.5431(4) 0.2550(3) 0.130(4) Uiso 1 1 d G . .
H85A H 0.9949 0.4749 0.2514 0.156 Uiso 1 1 calc R . .
C86 C 0.9358(6) 0.6022(6) 0.2076(2) 0.113(3) Uiso 1 1 d G . .
H86A H 0.9540 0.5745 0.1716 0.135 Uiso 1 1 calc R . .
C87 C 0.8850(6) 0.7020(5) 0.2128(2) 0.128(4) Uiso 1 1 d G . .
H87A H 0.8683 0.7425 0.1804 0.153 Uiso 1 1 calc R . .
C88 C 0.8584(5) 0.7427(4) 0.2655(3) 0.098(3) Uiso 1 1 d G . .
H88A H 0.8237 0.8109 0.2691 0.117 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
Al1 C1 1.987(4) . ?
Al1 C18 2.010(4) . ?
B1 C47 1.649(6) . ?
B1 C41 1.654(6) . ?
B1 C53 1.656(5) . ?
B1 C35 1.656(5) . ?
B2 C77 1.646(5) . ?
B2 C71 1.652(6) . ?
B2 C65 1.660(6) . ?
B2 C59 1.665(6) . ?
N1 C1 1.361(5) . ?
N1 C2 1.369(5) . ?
N1 C4 1.463(5) . ?
N2 C1 1.344(5) . ?
N2 C3 1.370(5) . ?
N2 C11 1.481(5) . ?
N3 C18 1.359(5) . ?
N3 C19 1.377(5) . ?
N3 C21 1.464(5) . ?
N4 C18 1.345(5) . ?
N4 C20 1.389(5) . ?
N4 C28 1.476(5) . ?
F1 C36 1.347(4) . ?
F2 C37 1.349(4) . ?
F3 C38 1.345(4) . ?
F4 C39 1.357(4) . ?
F5 C40 1.355(4) . ?
F6 C42 1.353(4) . ?
F7 C43 1.358(4) . ?
F8 C44 1.346(5) . ?
F9 C45 1.348(4) . ?
F10 C46 1.357(4) . ?
F11 C48 1.353(4) . ?
F12 C49 1.344(5) . ?
F13 C50 1.332(5) . ?
F14 C51 1.348(4) . ?
F15 C52 1.351(4) . ?
F16 C54 1.360(5) . ?
F17 C55 1.354(5) . ?
F18 C56 1.349(4) . ?
F19 C57 1.343(5) . ?
F20 C58 1.356(5) . ?
F21 C60 1.361(5) . ?
F22 C61 1.347(5) . ?
F23 C62 1.343(5) . ?
F24 C63 1.351(5) . ?
F25 C64 1.362(5) . ?
F26 C66 1.359(4) . ?
F27 C67 1.340(4) . ?
F28 C68 1.335(5) . ?
F29 C69 1.350(5) . ?
F30 C70 1.355(4) . ?
F31 C72 1.346(5) . ?
F32 C73 1.344(5) . ?
F33 C74 1.329(5) . ?
F34 C75 1.344(5) . ?
F35 C76 1.347(5) . ?
F36 C78 1.361(4) . ?
F37 C79 1.346(5) . ?
F38 C80 1.344(4) . ?
F39 C81 1.351(5) . ?
F40 C82 1.355(4) . ?
C2 C3 1.358(6) . ?
C4 C5 1.504(5) . ?
C5 C6 1.391(6) . ?
C5 C10 1.407(6) . ?
C6 C7 1.393(6) . ?
C7 C8 1.375(7) . ?
C8 C9 1.382(6) . ?
C9 C10 1.397(6) . ?
C11 C12 1.505(6) . ?
C12 C13 1.397(6) . ?
C12 C17 1.398(5) . ?
C13 C14 1.380(7) . ?
C14 C15 1.388(6) . ?
C15 C16 1.381(6) . ?
C16 C17 1.404(6) . ?
C19 C20 1.332(6) . ?
C21 C22 1.499(6) . ?
C22 C27 1.390(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.389(7) . ?
C24 C25 1.377(9) . ?
C25 C26 1.378(9) . ?
C26 C27 1.391(8) . ?
C28 C29 1.499(6) . ?
C29 C34 1.387(6) . ?
C29 C30 1.398(6) . ?
C30 C31 1.391(7) . ?
C31 C32 1.384(7) . ?
C32 C33 1.389(7) . ?
C33 C34 1.380(7) . ?
C35 C40 1.383(5) . ?
C35 C36 1.395(5) . ?
C36 C37 1.385(5) . ?
C37 C38 1.361(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.380(5) . ?
C41 C42 1.387(5) . ?
C41 C46 1.389(5) . ?
C42 C43 1.383(5) . ?
C43 C44 1.375(6) . ?
C44 C45 1.367(6) . ?
C45 C46 1.372(6) . ?
C47 C48 1.388(5) . ?
C47 C52 1.398(5) . ?
C48 C49 1.387(6) . ?
C49 C50 1.376(6) . ?
C50 C51 1.384(6) . ?
C51 C52 1.365(6) . ?
C53 C58 1.386(6) . ?
C53 C54 1.390(6) . ?
C54 C55 1.392(5) . ?
C55 C56 1.357(7) . ?
C56 C57 1.372(7) . ?
C57 C58 1.373(5) . ?
C59 C60 1.383(6) . ?
C59 C64 1.384(6) . ?
C60 C61 1.381(6) . ?
C61 C62 1.378(6) . ?
C62 C63 1.371(7) . ?
C63 C64 1.385(6) . ?
C65 C66 1.380(5) . ?
C65 C70 1.395(6) . ?
C66 C67 1.381(6) . ?
C67 C68 1.378(6) . ?
C68 C69 1.384(6) . ?
C69 C70 1.375(6) . ?
C71 C72 1.393(6) . ?
C71 C76 1.402(6) . ?
C72 C73 1.380(7) . ?
C73 C74 1.381(7) . ?
C74 C75 1.371(7) . ?
C75 C76 1.379(6) . ?
C77 C82 1.385(6) . ?
C77 C78 1.392(5) . ?
C78 C79 1.369(5) . ?
C79 C80 1.377(6) . ?
C80 C81 1.360(6) . ?
C81 C82 1.385(5) . ?
Br1 C83 1.819(5) . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C18 113.64(16) . . ?
C47 B1 C41 100.8(3) . . ?
C47 B1 C53 113.8(3) . . ?
C41 B1 C53 113.3(3) . . ?
C47 B1 C35 113.4(3) . . ?
C41 B1 C35 114.3(3) . . ?
C53 B1 C35 101.7(3) . . ?
C77 B2 C71 113.4(3) . . ?
C77 B2 C65 113.6(3) . . ?
C71 B2 C65 100.4(3) . . ?
C77 B2 C59 101.3(3) . . ?
C71 B2 C59 114.8(3) . . ?
C65 B2 C59 114.0(3) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C4 126.2(3) . . ?
C2 N1 C4 123.3(3) . . ?
C1 N2 C3 111.6(3) . . ?
C1 N2 C11 124.7(3) . . ?
C3 N2 C11 123.7(3) . . ?
C18 N3 C19 110.2(3) . . ?
C18 N3 C21 126.4(3) . . ?
C19 N3 C21 123.2(4) . . ?
C18 N4 C20 110.4(3) . . ?
C18 N4 C28 125.9(3) . . ?
C20 N4 C28 123.7(3) . . ?
N2 C1 N1 105.0(3) . . ?
N2 C1 Al1 127.7(3) . . ?
N1 C1 Al1 127.3(3) . . ?
C3 C2 N1 107.5(3) . . ?
C2 C3 N2 105.9(3) . . ?
N1 C4 C5 111.7(3) . . ?
C6 C5 C10 119.1(4) . . ?
C6 C5 C4 120.6(4) . . ?
C10 C5 C4 120.3(4) . . ?
C5 C6 C7 120.1(4) . . ?
C8 C7 C6 120.5(4) . . ?
C7 C8 C9 120.4(4) . . ?
C8 C9 C10 119.9(4) . . ?
C9 C10 C5 120.0(4) . . ?
N2 C11 C12 111.3(3) . . ?
C13 C12 C17 119.4(4) . . ?
C13 C12 C11 120.7(4) . . ?
C17 C12 C11 119.8(4) . . ?
C14 C13 C12 120.3(4) . . ?
C13 C14 C15 120.5(4) . . ?
C16 C15 C14 119.8(4) . . ?
C15 C16 C17 120.3(4) . . ?
C12 C17 C16 119.5(4) . . ?
N4 C18 N3 105.1(3) . . ?
N4 C18 Al1 124.6(3) . . ?
N3 C18 Al1 130.2(3) . . ?
C20 C19 N3 107.5(4) . . ?
C19 C20 N4 106.8(4) . . ?
N3 C21 C22 113.9(3) . . ?
C27 C22 C23 118.8(4) . . ?
C27 C22 C21 118.4(4) . . ?
C23 C22 C21 122.7(4) . . ?
C24 C23 C22 120.5(5) . . ?
C25 C24 C23 119.6(6) . . ?
C24 C25 C26 121.0(5) . . ?
C25 C26 C27 119.3(5) . . ?
C22 C27 C26 120.7(5) . . ?
N4 C28 C29 114.8(3) . . ?
C34 C29 C30 119.3(4) . . ?
C34 C29 C28 119.5(4) . . ?
C30 C29 C28 121.2(4) . . ?
C31 C30 C29 119.5(4) . . ?
C32 C31 C30 121.3(4) . . ?
C31 C32 C33 118.6(4) . . ?
C34 C33 C32 120.9(4) . . ?
C33 C34 C29 120.5(4) . . ?
C40 C35 C36 113.6(3) . . ?
C40 C35 B1 125.7(3) . . ?
C36 C35 B1 120.2(3) . . ?
F1 C36 C37 116.1(3) . . ?
F1 C36 C35 120.0(3) . . ?
C37 C36 C35 123.9(3) . . ?
F2 C37 C38 120.5(3) . . ?
F2 C37 C36 119.7(3) . . ?
C38 C37 C36 119.8(4) . . ?
F3 C38 C37 121.1(4) . . ?
F3 C38 C39 120.0(4) . . ?
C37 C38 C39 118.9(3) . . ?
F4 C39 C38 119.4(3) . . ?
F4 C39 C40 120.6(4) . . ?
C38 C39 C40 120.0(3) . . ?
F5 C40 C39 114.9(3) . . ?
F5 C40 C35 121.2(3) . . ?
C39 C40 C35 123.8(3) . . ?
C42 C41 C46 112.8(3) . . ?
C42 C41 B1 126.8(3) . . ?
C46 C41 B1 120.0(3) . . ?
F6 C42 C43 115.2(3) . . ?
F6 C42 C41 120.8(3) . . ?
C43 C42 C41 123.9(3) . . ?
F7 C43 C44 119.5(3) . . ?
F7 C43 C42 120.5(3) . . ?
C44 C43 C42 120.0(3) . . ?
F8 C44 C45 120.6(4) . . ?
F8 C44 C43 120.8(4) . . ?
C45 C44 C43 118.5(4) . . ?
F9 C45 C44 119.9(4) . . ?
F9 C45 C46 120.6(4) . . ?
C44 C45 C46 119.5(3) . . ?
F10 C46 C45 115.1(3) . . ?
F10 C46 C41 119.7(3) . . ?
C45 C46 C41 125.1(4) . . ?
C48 C47 C52 112.8(3) . . ?
C48 C47 B1 126.1(3) . . ?
C52 C47 B1 120.4(3) . . ?
F11 C48 C49 114.6(3) . . ?
F11 C48 C47 121.1(3) . . ?
C49 C48 C47 124.3(4) . . ?
F12 C49 C50 120.2(4) . . ?
F12 C49 C48 119.8(4) . . ?
C50 C49 C48 119.9(4) . . ?
F13 C50 C49 121.1(4) . . ?
F13 C50 C51 120.7(4) . . ?
C49 C50 C51 118.2(4) . . ?
F14 C51 C52 121.0(4) . . ?
F14 C51 C50 119.1(4) . . ?
C52 C51 C50 119.9(4) . . ?
F15 C52 C51 115.7(3) . . ?
F15 C52 C47 119.4(3) . . ?
C51 C52 C47 124.9(4) . . ?
C58 C53 C54 113.2(3) . . ?
C58 C53 B1 120.2(3) . . ?
C54 C53 B1 126.0(3) . . ?
F16 C54 C53 121.3(3) . . ?
F16 C54 C55 115.4(4) . . ?
C53 C54 C55 123.3(4) . . ?
F17 C55 C56 120.6(4) . . ?
F17 C55 C54 119.3(4) . . ?
C56 C55 C54 120.0(4) . . ?
F18 C56 C55 120.6(4) . . ?
F18 C56 C57 119.9(4) . . ?
C55 C56 C57 119.4(4) . . ?
F19 C57 C56 120.0(4) . . ?
F19 C57 C58 120.9(4) . . ?
C56 C57 C58 118.9(4) . . ?
F20 C58 C57 115.7(4) . . ?
F20 C58 C53 119.2(3) . . ?
C57 C58 C53 125.1(4) . . ?
C60 C59 C64 113.0(4) . . ?
C60 C59 B2 119.0(3) . . ?
C64 C59 B2 127.7(4) . . ?
F21 C60 C61 115.6(4) . . ?
F21 C60 C59 119.4(3) . . ?
C61 C60 C59 125.0(4) . . ?
F22 C61 C62 119.9(4) . . ?
F22 C61 C60 120.8(4) . . ?
C62 C61 C60 119.2(4) . . ?
F23 C62 C63 120.9(4) . . ?
F23 C62 C61 120.5(4) . . ?
C63 C62 C61 118.6(4) . . ?
F24 C63 C62 119.7(4) . . ?
F24 C63 C64 120.4(4) . . ?
C62 C63 C64 119.9(4) . . ?
F25 C64 C59 121.1(4) . . ?
F25 C64 C63 114.6(4) . . ?
C59 C64 C63 124.3(4) . . ?
C66 C65 C70 113.0(3) . . ?
C66 C65 B2 126.6(3) . . ?
C70 C65 B2 119.4(3) . . ?
F26 C66 C65 120.7(3) . . ?
F26 C66 C67 114.5(3) . . ?
C65 C66 C67 124.8(4) . . ?
F27 C67 C68 119.8(4) . . ?
F27 C67 C66 120.6(4) . . ?
C68 C67 C66 119.5(4) . . ?
F28 C68 C67 121.1(4) . . ?
F28 C68 C69 120.4(4) . . ?
C67 C68 C69 118.5(4) . . ?
F29 C69 C70 121.1(4) . . ?
F29 C69 C68 119.4(4) . . ?
C70 C69 C68 119.4(4) . . ?
F30 C70 C69 115.7(4) . . ?
F30 C70 C65 119.6(3) . . ?
C69 C70 C65 124.7(4) . . ?
C72 C71 C76 112.9(4) . . ?
C72 C71 B2 118.9(3) . . ?
C76 C71 B2 127.4(4) . . ?
F31 C72 C73 117.0(4) . . ?
F31 C72 C71 118.7(4) . . ?
C73 C72 C71 124.2(4) . . ?
F32 C73 C72 120.3(5) . . ?
F32 C73 C74 119.5(4) . . ?
C72 C73 C74 120.2(4) . . ?
F33 C74 C75 121.1(5) . . ?
F33 C74 C73 120.8(5) . . ?
C75 C74 C73 118.2(4) . . ?
F34 C75 C74 119.3(4) . . ?
F34 C75 C76 120.4(4) . . ?
C74 C75 C76 120.3(4) . . ?
F35 C76 C75 114.9(4) . . ?
F35 C76 C71 120.8(4) . . ?
C75 C76 C71 124.2(4) . . ?
C82 C77 C78 112.8(3) . . ?
C82 C77 B2 127.6(3) . . ?
C78 C77 B2 119.3(3) . . ?
F36 C78 C79 115.9(3) . . ?
F36 C78 C77 118.9(3) . . ?
C79 C78 C77 125.1(4) . . ?
F37 C79 C78 120.0(4) . . ?
F37 C79 C80 120.9(3) . . ?
C78 C79 C80 119.1(4) . . ?
F38 C80 C81 120.9(4) . . ?
F38 C80 C79 120.4(4) . . ?
C81 C80 C79 118.7(4) . . ?
F39 C81 C80 119.4(4) . . ?
F39 C81 C82 120.1(4) . . ?
C80 C81 C82 120.4(4) . . ?
F40 C82 C77 121.2(3) . . ?
F40 C82 C81 115.1(3) . . ?
C77 C82 C81 123.7(4) . . ?
C84 C83 C88 120.0 . . ?
C84 C83 Br1 121.9(4) . . ?
C88 C83 Br1 118.1(4) . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C83 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.774
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.111
