# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
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data_Sn(IV)Br2Borate

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 B2 Br2 N8 Sn, 0.5(C5 H12)'
_chemical_formula_sum            'C22.50 H34 B2 Br2 N8 Sn'
_chemical_formula_weight         716.71

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   12.9886(8)
_cell_length_b                   13.3288(8)
_cell_length_c                   14.4878(9)
_cell_angle_alpha                117.2200(10)
_cell_angle_beta                 94.9000(10)
_cell_angle_gamma                103.0660(10)
_cell_volume                     2120.4(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1065
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20208
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         26.38
_reflns_number_total             8685
_reflns_number_gt                7209
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0311P)²+12.0232P] 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         8553
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Sn1 Sn 0.59328(2) 0.36920(2) 0.19608(2) 0.01244(8) Uani 1 1 d . . .
Sn2 Sn 0.5000 1.0000 0.5000 0.01264(10) Uani 1 2 d S . .
Br3 Br 0.56930(4) 0.25830(4) -0.01458(3) 0.01944(10) Uani 1 1 d . . .
Br4 Br 0.58772(4) 0.47095(4) 0.39860(3) 0.01679(10) Uani 1 1 d . . .
Br5 Br 0.57401(4) 1.11971(4) 0.70538(3) 0.01918(11) Uani 1 1 d . . .
C2 C 0.4615(3) 0.2115(4) 0.1769(3) 0.0145(8) Uani 1 1 d . . .
C4 C 0.7313(4) 0.5180(4) 0.2077(3) 0.0174(9) Uani 1 1 d . . .
C3 C 0.4581(4) 0.4464(4) 0.1766(3) 0.0163(9) Uani 1 1 d . . .
C1 C 0.7353(4) 0.2975(4) 0.2099(3) 0.0167(9) Uani 1 1 d . . .
C11 C 0.2944(4) 0.4698(4) 0.1601(4) 0.0242(10) Uani 1 1 d . . .
H11 H 0.2183 0.4551 0.1526 0.029 Uiso 1 1 calc R . .
C9 C 0.3706(4) 0.0385(4) 0.1633(3) 0.0181(9) Uani 1 1 d . . .
H9 H 0.3552 -0.0361 0.1605 0.022 Uiso 1 1 calc R . .
C10 C 0.2991(4) 0.0936(4) 0.1544(4) 0.0223(10) Uani 1 1 d . . .
H10 H 0.2228 0.0644 0.1440 0.027 Uiso 1 1 calc R . .
C12 C 0.3638(4) 0.5652(4) 0.1678(4) 0.0222(10) Uani 1 1 d . . .
H12 H 0.3467 0.6299 0.1659 0.027 Uiso 1 1 calc R . .
C5 C 0.9012(4) 0.2832(5) 0.2365(4) 0.0274(11) Uani 1 1 d . . .
H5 H 0.9772 0.3045 0.2608 0.033 Uiso 1 1 calc R . .
C16 C 0.8956(4) 0.6342(5) 0.2335(5) 0.0322(12) Uani 1 1 d . . .
H16 H 0.9714 0.6720 0.2580 0.039 Uiso 1 1 calc R . .
C15 C 0.8268(4) 0.6548(5) 0.1732(5) 0.0303(12) Uani 1 1 d . . .
H15 H 0.8448 0.7087 0.1471 0.036 Uiso 1 1 calc R . .
C13 C 0.5608(4) 0.6396(4) 0.1888(4) 0.0192(9) Uani 1 1 d . . .
H13A H 0.6067 0.6778 0.2611 0.023 Uiso 1 1 calc R . .
H13B H 0.5383 0.7013 0.1797 0.023 Uiso 1 1 calc R . .
C7 C 0.6357(4) 0.0804(4) 0.1095(4) 0.0192(9) Uani 1 1 d . . .
H7A H 0.6568 0.0069 0.0765 0.023 Uiso 1 1 calc R . .
H7B H 0.5918 0.0843 0.0526 0.023 Uiso 1 1 calc R . .
C14 C 0.6270(4) 0.5872(4) 0.1072(4) 0.0194(9) Uani 1 1 d . . .
H14A H 0.5836 0.5065 0.0515 0.023 Uiso 1 1 calc R . .
H14B H 0.6453 0.6361 0.0727 0.023 Uiso 1 1 calc R . .
C6 C 0.8345(4) 0.1734(5) 0.1777(4) 0.0267(11) Uani 1 1 d . . .
H6 H 0.8542 0.1025 0.1524 0.032 Uiso 1 1 calc R . .
C8 C 0.5680(3) 0.0777(4) 0.1901(3) 0.0156(9) Uani 1 1 d . . .
H8A H 0.5468 -0.0031 0.1809 0.019 Uiso 1 1 calc R . .
H8B H 0.6123 0.1323 0.2630 0.019 Uiso 1 1 calc R . .
N3 N 0.4708(3) 0.1118(3) 0.1772(3) 0.0159(7) Uani 1 1 d . . .
N6 N 0.4655(3) 0.5513(3) 0.1790(3) 0.0155(7) Uani 1 1 d . . .
N7 N 0.7262(3) 0.5822(3) 0.1575(3) 0.0184(8) Uani 1 1 d . . .
N1 N 0.8398(3) 0.3609(3) 0.2561(3) 0.0202(8) Uani 1 1 d . . .
N2 N 0.7324(3) 0.1818(3) 0.1606(3) 0.0177(8) Uani 1 1 d . . .
N8 N 0.8367(3) 0.5490(3) 0.2531(3) 0.0210(8) Uani 1 1 d . . .
N5 N 0.3516(3) 0.3956(3) 0.1648(3) 0.0182(8) Uani 1 1 d . . .
N4 N 0.3550(3) 0.2005(3) 0.1631(3) 0.0183(8) Uani 1 1 d . . .
B1 B 0.2816(4) 0.2790(5) 0.1590(5) 0.0216(11) Uani 1 1 d . . .
B2 B 0.8950(4) 0.5007(5) 0.3180(4) 0.0212(11) Uani 1 1 d . . .
C21 C 0.3655(3) 1.0897(4) 0.5112(3) 0.0156(9) Uani 1 1 d . . .
C22 C 0.3695(4) 0.8637(4) 0.5150(3) 0.0165(9) Uani 1 1 d . . .
C19 C 0.8833(4) 0.5609(5) 0.4401(4) 0.0280(11) Uani 1 1 d . . .
H19A H 0.9151 0.6468 0.4741 0.042 Uiso 1 1 calc R . .
H19B H 0.9212 0.5302 0.4780 0.042 Uiso 1 1 calc R . .
H19C H 0.8065 0.5422 0.4425 0.042 Uiso 1 1 calc R . .
C17 C 0.2289(5) 0.3166(5) 0.2627(6) 0.0420(15) Uani 1 1 d . . .
H17A H 0.2868 0.3613 0.3271 0.063 Uiso 1 1 calc R . .
H17B H 0.1849 0.2454 0.2611 0.063 Uiso 1 1 calc R . .
H17C H 0.1832 0.3659 0.2627 0.063 Uiso 1 1 calc R . .
C18 C 0.1971(5) 0.2028(5) 0.0433(6) 0.0476(18) Uani 1 1 d . . .
H18A H 0.1515 0.2496 0.0367 0.071 Uiso 1 1 calc R . .
H18B H 0.1513 0.1296 0.0370 0.071 Uiso 1 1 calc R . .
H18C H 0.2378 0.1834 -0.0133 0.071 Uiso 1 1 calc R . .
C20 C 1.0217(4) 0.5267(4) 0.3118(4) 0.0266(11) Uani 1 1 d . . .
H20A H 1.0275 0.4900 0.2372 0.040 Uiso 1 1 calc R . .
H20B H 1.0580 0.4937 0.3484 0.040 Uiso 1 1 calc R . .
H20C H 1.0562 0.6123 0.3463 0.040 Uiso 1 1 calc R . .
C23 C 0.2640(4) 1.1980(4) 0.4923(4) 0.0232(10) Uani 1 1 d . . .
H23 H 0.2412 1.2526 0.4769 0.028 Uiso 1 1 calc R . .
C26 C 0.4453(3) 1.2332(4) 0.4505(3) 0.0164(9) Uani 1 1 d . . .
H26A H 0.4200 1.2893 0.4345 0.020 Uiso 1 1 calc R . .
H26B H 0.4641 1.1767 0.3859 0.020 Uiso 1 1 calc R . .
C25 C 0.2215(4) 0.7737(4) 0.5463(4) 0.0211(10) Uani 1 1 d . . .
H25 H 0.1548 0.7607 0.5677 0.025 Uiso 1 1 calc R . .
C24 C 0.2106(4) 1.1328(5) 0.5312(4) 0.0241(10) Uani 1 1 d . . .
H24 H 0.1417 1.1332 0.5485 0.029 Uiso 1 1 calc R . .
N9 N 0.3591(3) 1.1692(3) 0.4793(3) 0.0154(7) Uani 1 1 d . . .
N10 N 0.2721(3) 1.0648(3) 0.5420(3) 0.0189(8) Uani 1 1 d . . .
N11 N 0.2779(3) 0.8767(3) 0.5487(3) 0.0166(8) Uani 1 1 d . . .
B3 B 0.2313(4) 0.9861(4) 0.5949(4) 0.0188(10) Uani 1 1 d . . .
C27 C 0.0983(4) 0.9355(5) 0.5584(5) 0.0320(12) Uani 1 1 d . . .
H27A H 0.0765 0.8930 0.4806 0.048 Uiso 1 1 calc R . .
H27B H 0.0678 1.0018 0.5874 0.048 Uiso 1 1 calc R . .
H27C H 0.0713 0.8816 0.5855 0.048 Uiso 1 1 calc R . .
C28 C 0.2772(4) 0.6958(4) 0.5086(4) 0.0211(10) Uani 1 1 d . . .
H28 H 0.2577 0.6175 0.4980 0.025 Uiso 1 1 calc R . .
N12 N 0.3673(3) 0.7505(3) 0.4884(3) 0.0167(8) Uani 1 1 d . . .
C29 C 0.2734(4) 1.0633(4) 0.7224(4) 0.0263(11) Uani 1 1 d . . .
H29A H 0.2461 1.0150 0.7547 0.039 Uiso 1 1 calc R . .
H29B H 0.2469 1.1326 0.7497 0.039 Uiso 1 1 calc R . .
H29C H 0.3528 1.0893 0.7403 0.039 Uiso 1 1 calc R . .
C30 C 0.4539(4) 0.6989(4) 0.4580(4) 0.0180(9) Uani 1 1 d . . .
H30A H 0.4717 0.7018 0.3940 0.022 Uiso 1 1 calc R . .
H30B H 0.4302 0.6150 0.4404 0.022 Uiso 1 1 calc R . .
C43 C 0.8606(6) 0.2777(8) 0.8836(7) 0.048(2) Uani 0.75 1 d P . .
H43A H 0.8907 0.3043 0.8353 0.057 Uiso 0.75 1 calc PR . .
H43B H 0.7816 0.2395 0.8552 0.057 Uiso 0.75 1 calc PR . .
C44 C 0.9011(8) 0.0972(10) 0.7807(8) 0.074(4) Uani 0.75 1 d P . .
H44A H 0.9294 0.1315 0.7367 0.089 Uiso 0.75 1 calc PR . .
H44B H 0.8238 0.0515 0.7484 0.089 Uiso 0.75 1 calc PR . .
C49 C 0.9139(7) 0.1911(11) 0.8909(9) 0.082(4) Uani 0.75 1 d P . .
H49A H 0.9916 0.2309 0.9257 0.098 Uiso 0.75 1 calc PR . .
H49B H 0.8786 0.1575 0.9327 0.098 Uiso 0.75 1 calc PR . .
C50 C 0.8819(11) 0.3806(13) 0.9927(11) 0.111(5) Uani 0.75 1 d P . .
H50A H 0.8430 0.3554 1.0372 0.167 Uiso 0.75 1 calc PR . .
H50B H 0.8569 0.4429 0.9888 0.167 Uiso 0.75 1 calc PR . .
H50C H 0.9598 0.4111 1.0238 0.167 Uiso 0.75 1 calc PR . .
C52 C 0.9671(8) 0.0171(13) 0.7888(10) 0.085(4) Uani 0.75 1 d P . .
H52A H 1.0435 0.0513 0.7924 0.127 Uiso 0.75 1 calc PR . .
H52B H 0.9392 -0.0619 0.7262 0.127 Uiso 0.75 1 calc PR . .
H52C H 0.9604 0.0111 0.8532 0.127 Uiso 0.75 1 calc PR . .


_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
Sn1 C2 2.276(4) . ?
Sn1 C4 2.282(4) . ?
Sn1 C3 2.284(4) . ?
Sn1 C1 2.295(4) . ?
Sn1 Br4 2.6255(5) . ?
Sn1 Br3 2.6643(5) . ?
Sn2 C22 2.293(4) 2_676 ?
Sn2 C22 2.293(4) . ?
Sn2 C21 2.307(4) . ?
Sn2 C21 2.307(4) 2_676 ?
Sn2 Br5 2.6074(5) . ?
Sn2 Br5 2.6074(5) 2_676 ?
C2 N4 1.345(6) . ?
C2 N3 1.364(6) . ?
C4 N8 1.349(6) . ?
C4 N7 1.362(6) . ?
C3 N5 1.353(6) . ?
C3 N6 1.363(6) . ?
C1 N1 1.346(6) . ?
C1 N2 1.360(6) . ?
C11 C12 1.333(7) . ?
C11 N5 1.386(6) . ?
C11 H11 0.9500 . ?
C9 C10 1.339(7) . ?
C9 N3 1.374(6) . ?
C9 H9 0.9500 . ?
C10 N4 1.388(6) . ?
C10 H10 0.9500 . ?
C12 N6 1.381(6) . ?
C12 H12 0.9500 . ?
C5 C6 1.333(7) . ?
C5 N1 1.390(6) . ?
C5 H5 0.9500 . ?
C16 C15 1.353(8) . ?
C16 N8 1.376(6) . ?
C16 H16 0.9500 . ?
C15 N7 1.368(6) . ?
C15 H15 0.9500 . ?
C13 N6 1.448(6) . ?
C13 C14 1.521(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 N2 1.452(6) . ?
C7 C8 1.528(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 N7 1.455(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 N2 1.367(6) . ?
C6 H6 0.9500 . ?
C8 N3 1.461(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 B2 1.596(7) . ?
N8 B2 1.589(6) . ?
N5 B1 1.574(6) . ?
N4 B1 1.584(6) . ?
B1 C17 1.618(8) . ?
B1 C18 1.634(8) . ?
B2 C19 1.613(8) . ?
B2 C20 1.622(7) . ?
C21 N9 1.351(6) . ?
C21 N10 1.351(6) . ?
C22 N11 1.341(6) . ?
C22 N12 1.368(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C24 1.340(7) . ?
C23 N9 1.376(6) . ?
C23 H23 0.9500 . ?
C26 N9 1.460(6) . ?
C26 C30 1.536(6) 2_676 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 C28 1.338(7) . ?
C25 N11 1.385(6) . ?
C25 H25 0.9500 . ?
C24 N10 1.387(6) . ?
C24 H24 0.9500 . ?
N10 B3 1.589(6) . ?
N11 B3 1.586(6) . ?
B3 C29 1.614(7) . ?
B3 C27 1.646(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N12 1.362(6) . ?
C28 H28 0.9500 . ?
N12 C30 1.445(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C26 1.536(6) 2_676 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C43 C50 1.493(16) . ?
C43 C49 1.511(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.475(14) . ?
C44 C52 1.550(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Sn1 C4 175.91(15) . . ?
C2 Sn1 C3 87.12(15) . . ?
C4 Sn1 C3 95.93(16) . . ?
C2 Sn1 C1 96.09(15) . . ?
C4 Sn1 C1 80.76(16) . . ?
C3 Sn1 C1 176.13(15) . . ?
C2 Sn1 Br4 86.46(10) . . ?
C4 Sn1 Br4 96.49(11) . . ?
C3 Sn1 Br4 85.41(10) . . ?
C1 Sn1 Br4 96.93(11) . . ?
C2 Sn1 Br3 88.19(10) . . ?
C4 Sn1 Br3 89.16(11) . . ?
C3 Sn1 Br3 88.54(10) . . ?
C1 Sn1 Br3 89.40(11) . . ?
Br4 Sn1 Br3 172.107(18) . . ?
C22 Sn2 C22 180.0 2_676 . ?
C22 Sn2 C21 96.92(15) 2_676 . ?
C22 Sn2 C21 83.08(15) . . ?
C22 Sn2 C21 83.08(15) 2_676 2_676 ?
C22 Sn2 C21 96.92(15) . 2_676 ?
C21 Sn2 C21 179.998(2) . 2_676 ?
C22 Sn2 Br5 88.58(10) 2_676 . ?
C22 Sn2 Br5 91.42(10) . . ?
C21 Sn2 Br5 92.24(11) . . ?
C21 Sn2 Br5 87.76(11) 2_676 . ?
C22 Sn2 Br5 91.42(10) 2_676 2_676 ?
C22 Sn2 Br5 88.58(10) . 2_676 ?
C21 Sn2 Br5 87.76(11) . 2_676 ?
C21 Sn2 Br5 92.24(11) 2_676 2_676 ?
Br5 Sn2 Br5 180.000(1) . 2_676 ?
N4 C2 N3 105.9(4) . . ?
N4 C2 Sn1 124.8(3) . . ?
N3 C2 Sn1 129.3(3) . . ?
N8 C4 N7 105.9(4) . . ?
N8 C4 Sn1 127.1(3) . . ?
N7 C4 Sn1 126.4(3) . . ?
N5 C3 N6 106.0(4) . . ?
N5 C3 Sn1 124.8(3) . . ?
N6 C3 Sn1 129.1(3) . . ?
N1 C1 N2 106.5(4) . . ?
N1 C1 Sn1 126.9(3) . . ?
N2 C1 Sn1 126.1(3) . . ?
C12 C11 N5 108.7(4) . . ?
C12 C11 H11 125.6 . . ?
N5 C11 H11 125.6 . . ?
C10 C9 N3 106.1(4) . . ?
C10 C9 H9 127.0 . . ?
N3 C9 H9 127.0 . . ?
C9 C10 N4 108.6(4) . . ?
C9 C10 H10 125.7 . . ?
N4 C10 H10 125.7 . . ?
C11 C12 N6 106.4(4) . . ?
C11 C12 H12 126.8 . . ?
N6 C12 H12 126.8 . . ?
C6 C5 N1 107.9(4) . . ?
C6 C5 H5 126.0 . . ?
N1 C5 H5 126.0 . . ?
C15 C16 N8 108.2(4) . . ?
C15 C16 H16 125.9 . . ?
N8 C16 H16 125.9 . . ?
C16 C15 N7 106.1(4) . . ?
C16 C15 H15 126.9 . . ?
N7 C15 H15 126.9 . . ?
N6 C13 C14 112.3(4) . . ?
N6 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N6 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
N2 C7 C8 110.8(4) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N7 C14 C13 110.6(4) . . ?
N7 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C5 C6 N2 107.3(4) . . ?
C5 C6 H6 126.3 . . ?
N2 C6 H6 126.3 . . ?
N3 C8 C7 111.6(3) . . ?
N3 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C2 N3 C9 110.5(4) . . ?
C2 N3 C8 129.3(4) . . ?
C9 N3 C8 120.2(4) . . ?
C3 N6 C12 110.1(4) . . ?
C3 N6 C13 128.8(4) . . ?
C12 N6 C13 121.1(4) . . ?
C4 N7 C15 110.5(4) . . ?
C4 N7 C14 125.4(4) . . ?
C15 N7 C14 123.6(4) . . ?
C1 N1 C5 108.6(4) . . ?
C1 N1 B2 129.9(4) . . ?
C5 N1 B2 121.4(4) . . ?
C1 N2 C6 109.7(4) . . ?
C1 N2 C7 126.3(4) . . ?
C6 N2 C7 123.6(4) . . ?
C4 N8 C16 109.2(4) . . ?
C4 N8 B2 130.1(4) . . ?
C16 N8 B2 120.7(4) . . ?
C3 N5 C11 108.8(4) . . ?
C3 N5 B1 135.9(4) . . ?
C11 N5 B1 115.3(4) . . ?
C2 N4 C10 108.9(4) . . ?
C2 N4 B1 136.3(4) . . ?
C10 N4 B1 114.7(4) . . ?
N5 B1 N4 110.8(4) . . ?
N5 B1 C17 107.8(4) . . ?
N4 B1 C17 107.5(4) . . ?
N5 B1 C18 107.1(4) . . ?
N4 B1 C18 107.0(4) . . ?
C17 B1 C18 116.7(5) . . ?
N8 B2 N1 105.6(4) . . ?
N8 B2 C19 111.7(4) . . ?
N1 B2 C19 112.1(4) . . ?
N8 B2 C20 108.5(4) . . ?
N1 B2 C20 108.3(4) . . ?
C19 B2 C20 110.4(4) . . ?
N9 C21 N10 106.0(4) . . ?
N9 C21 Sn2 127.2(3) . . ?
N10 C21 Sn2 126.5(3) . . ?
N11 C22 N12 105.6(4) . . ?
N11 C22 Sn2 127.4(3) . . ?
N12 C22 Sn2 127.0(3) . . ?
B2 C19 H19A 109.5 . . ?
B2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
B2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
B1 C17 H17A 109.5 . . ?
B1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B1 C18 H18A 109.5 . . ?
B1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
B1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B2 C20 H20A 109.5 . . ?
B2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
B2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 N9 105.5(4) . . ?
C24 C23 H23 127.2 . . ?
N9 C23 H23 127.2 . . ?
N9 C26 C30 110.4(3) . 2_676 ?
N9 C26 H26A 109.6 . . ?
C30 C26 H26A 109.6 2_676 . ?
N9 C26 H26B 109.6 . . ?
C30 C26 H26B 109.6 2_676 . ?
H26A C26 H26B 108.1 . . ?
C28 C25 N11 108.1(4) . . ?
C28 C25 H25 126.0 . . ?
N11 C25 H25 126.0 . . ?
C23 C24 N10 108.9(4) . . ?
C23 C24 H24 125.5 . . ?
N10 C24 H24 125.5 . . ?
C21 N9 C23 111.1(4) . . ?
C21 N9 C26 126.5(4) . . ?
C23 N9 C26 121.7(4) . . ?
C21 N10 C24 108.4(4) . . ?
C21 N10 B3 132.0(4) . . ?
C24 N10 B3 119.2(4) . . ?
C22 N11 C25 109.2(4) . . ?
C22 N11 B3 132.3(4) . . ?
C25 N11 B3 118.3(4) . . ?
N11 B3 N10 108.1(4) . . ?
N11 B3 C29 110.2(4) . . ?
N10 B3 C29 109.9(4) . . ?
N11 B3 C27 108.2(4) . . ?
N10 B3 C27 107.8(4) . . ?
C29 B3 C27 112.5(4) . . ?
B3 C27 H27A 109.5 . . ?
B3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
B3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 N12 106.6(4) . . ?
C25 C28 H28 126.7 . . ?
N12 C28 H28 126.7 . . ?
C28 N12 C22 110.5(4) . . ?
C28 N12 C30 122.8(4) . . ?
C22 N12 C30 126.2(4) . . ?
B3 C29 H29A 109.5 . . ?
B3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
B3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N12 C30 C26 110.0(3) . 2_676 ?
N12 C30 H30A 109.7 . . ?
C26 C30 H30A 109.7 2_676 . ?
N12 C30 H30B 109.7 . . ?
C26 C30 H30B 109.7 2_676 . ?
H30A C30 H30B 108.2 . . ?
C50 C43 C49 107.9(10) . . ?
C50 C43 H43A 110.1 . . ?
C49 C43 H43A 110.1 . . ?
C50 C43 H43B 110.1 . . ?
C49 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C49 C44 C52 105.6(11) . . ?
C49 C44 H44A 110.6 . . ?
C52 C44 H44A 110.6 . . ?
C49 C44 H44B 110.6 . . ?
C52 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C44 C49 C43 106.3(11) . . ?
C44 C49 H49A 110.5 . . ?
C43 C49 H49A 110.5 . . ?
C44 C49 H49B 110.5 . . ?
C43 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C52 H52A 109.5 . . ?
C44 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C44 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 987748'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_In(III)BrBorate

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 B2 Br In N8'
_chemical_formula_sum            'C20 H28 B2 Br In N8'
_chemical_formula_weight         596.85

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'
In In -0.7276 1.3100 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   13.476(5)
_cell_length_b                   12.338(5)
_cell_length_c                   15.419(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.91
_cell_angle_gamma                90.00
_cell_volume                     2305.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16815
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         24.83
_reflns_number_total             3931
_reflns_number_gt                2302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1000P)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         3931
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
In1 In 0.31932(7) 0.13607(6) 0.11042(6) 0.0113(3) Uani 1 1 d . . .
Br1 Br 0.13179(14) 0.13845(15) 0.11990(13) 0.0487(5) Uani 1 1 d . . .
C3 C 0.2723(9) 0.1471(9) -0.0502(8) 0.014(3) Uani 1 1 d . . .
C4 C 0.3216(11) -0.0445(10) 0.1068(9) 0.016(3) Uani 1 1 d . . .
C1 C 0.4469(10) 0.1211(10) 0.2670(9) 0.018(3) Uani 1 1 d . . .
C2 C 0.3343(10) 0.3153(11) 0.1127(9) 0.017(3) Uani 1 1 d . . .
C6 C 0.5349(11) 0.1365(12) 0.4282(9) 0.029(3) Uani 1 1 d . . .
H6 H 0.5612 0.1644 0.4918 0.035 Uiso 1 1 calc R . .
C14 C 0.1679(10) 0.1401(11) -0.2098(8) 0.020(3) Uani 1 1 d . . .
H14 H 0.1203 0.1142 -0.2723 0.024 Uiso 1 1 calc R . .
C18 C 0.3681(11) -0.2155(10) 0.1448(9) 0.020(3) Uani 1 1 d . . .
H18 H 0.4082 -0.2780 0.1774 0.024 Uiso 1 1 calc R . .
C13 C 0.2156(10) 0.2377(10) -0.1885(9) 0.016(3) Uani 1 1 d . . .
H13 H 0.2069 0.2943 -0.2330 0.019 Uiso 1 1 calc R . .
C10 C 0.3504(10) 0.4876(10) 0.0769(9) 0.020(3) Uani 1 1 d . . .
H10 H 0.3595 0.5491 0.0441 0.023 Uiso 1 1 calc R . .
C17 C 0.2706(11) -0.2161(10) 0.0651(10) 0.019(3) Uani 1 1 d . . .
H17 H 0.2300 -0.2782 0.0320 0.023 Uiso 1 1 calc R . .
C9 C 0.3406(11) 0.4881(10) 0.1594(10) 0.023(3) Uani 1 1 d . . .
H9 H 0.3407 0.5504 0.1958 0.027 Uiso 1 1 calc R . .
C8 C 0.3269(10) 0.3437(9) 0.2701(8) 0.013(3) Uani 1 1 d . . .
H8A H 0.2724 0.2842 0.2534 0.016 Uiso 1 1 calc R . .
H8B H 0.3012 0.4035 0.2980 0.016 Uiso 1 1 calc R . .
C15 C 0.1750(11) -0.0294(10) -0.1226(9) 0.020(3) Uani 1 1 d . . .
H15A H 0.2391 -0.0718 -0.1189 0.024 Uiso 1 1 calc R . .
H15B H 0.1117 -0.0480 -0.1845 0.024 Uiso 1 1 calc R . .
C5 C 0.5573(11) 0.0387(12) 0.4024(9) 0.027(3) Uani 1 1 d . . .
H5 H 0.6040 -0.0149 0.4449 0.032 Uiso 1 1 calc R . .
C20 C 0.5859(10) -0.1642(9) 0.3148(10) 0.021(3) Uani 1 1 d . . .
H20A H 0.5447 -0.1907 0.3495 0.031 Uiso 1 1 calc R . .
H20B H 0.6580 -0.1371 0.3612 0.031 Uiso 1 1 calc R . .
H20C H 0.5964 -0.2236 0.2774 0.031 Uiso 1 1 calc R . .
C16 C 0.1478(10) -0.0676(10) -0.0410(8) 0.015(3) Uani 1 1 d . . .
H16A H 0.1163 -0.0061 -0.0201 0.018 Uiso 1 1 calc R . .
H16B H 0.0908 -0.1249 -0.0661 0.018 Uiso 1 1 calc R . .
C19 C 0.5762(10) -0.0233(10) 0.1794(9) 0.018(3) Uani 1 1 d . . .
H19A H 0.5827 -0.0823 0.1397 0.028 Uiso 1 1 calc R . .
H19B H 0.6498 0.0042 0.2219 0.028 Uiso 1 1 calc R . .
H19C H 0.5317 0.0353 0.1376 0.028 Uiso 1 1 calc R . .
C7 C 0.4374(11) 0.3032(10) 0.3459(9) 0.023(3) Uani 1 1 d . . .
H7A H 0.4959 0.3476 0.3410 0.028 Uiso 1 1 calc R . .
H7B H 0.4400 0.3178 0.4100 0.028 Uiso 1 1 calc R . .
C11 C 0.4918(10) 0.2738(9) 0.0137(9) 0.015(3) Uani 1 1 d . . .
H11A H 0.5475 0.3278 0.0509 0.022 Uiso 1 1 calc R . .
H11B H 0.5096 0.2431 -0.0364 0.022 Uiso 1 1 calc R . .
H11C H 0.4909 0.2159 0.0569 0.022 Uiso 1 1 calc R . .
C12 C 0.3645(10) 0.4271(10) -0.1088(9) 0.021(3) Uani 1 1 d . . .
H12A H 0.2900 0.4578 -0.1379 0.031 Uiso 1 1 calc R . .
H12B H 0.3822 0.3982 -0.1596 0.031 Uiso 1 1 calc R . .
H12C H 0.4178 0.4837 -0.0731 0.031 Uiso 1 1 calc R . .
N8 N 0.3998(8) -0.1112(7) 0.1710(8) 0.014(2) Uani 1 1 d . . .
N7 N 0.2413(8) -0.1091(8) 0.0411(7) 0.015(2) Uani 1 1 d . . .
N4 N 0.3448(8) 0.3802(8) 0.0481(7) 0.013(2) Uani 1 1 d . . .
N5 N 0.2796(8) 0.2413(8) -0.0904(7) 0.016(2) Uani 1 1 d . . .
N1 N 0.5009(9) 0.0295(8) 0.3038(7) 0.017(2) Uani 1 1 d . . .
N3 N 0.3304(8) 0.3821(8) 0.1824(8) 0.019(3) Uani 1 1 d . . .
N2 N 0.4659(8) 0.1884(8) 0.3435(7) 0.018(2) Uani 1 1 d . . .
N6 N 0.1999(8) 0.0848(8) -0.1258(7) 0.013(2) Uani 1 1 d . . .
B1 B 0.3704(12) 0.3316(10) -0.0366(10) 0.013(3) Uani 1 1 d . . .
B2 B 0.5179(12) -0.0676(11) 0.2431(10) 0.017(3) Uani 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
In1 C2 2.219(13) . ?
In1 C4 2.229(12) . ?
In1 C3 2.276(12) . ?
In1 C1 2.279(12) . ?
In1 Br1 2.594(2) . ?
C3 N5 1.341(15) . ?
C3 N6 1.381(15) . ?
C4 N8 1.362(15) . ?
C4 N7 1.369(15) . ?
C1 N1 1.330(15) . ?
C1 N2 1.372(15) . ?
C2 N4 1.333(15) . ?
C2 N3 1.375(15) . ?
C6 C5 1.345(19) . ?
C6 N2 1.385(16) . ?
C6 H6 0.9500 . ?
C14 C13 1.336(18) . ?
C14 N6 1.357(15) . ?
C14 H14 0.9500 . ?
C18 C17 1.351(18) . ?
C18 N8 1.360(15) . ?
C18 H18 0.9500 . ?
C13 N5 1.375(15) . ?
C13 H13 0.9500 . ?
C10 C9 1.335(18) . ?
C10 N4 1.389(15) . ?
C10 H10 0.9500 . ?
C17 N7 1.382(16) . ?
C17 H17 0.9500 . ?
C9 N3 1.378(16) . ?
C9 H9 0.9500 . ?
C8 N3 1.452(15) . ?
C8 C7 1.520(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 N6 1.454(15) . ?
C15 C16 1.530(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 N1 1.375(16) . ?
C5 H5 0.9500 . ?
C20 B2 1.612(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 N7 1.434(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 B2 1.598(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 N2 1.472(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 B1 1.635(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B1 1.599(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N8 B2 1.586(17) . ?
N4 B1 1.605(16) . ?
N5 B1 1.594(17) . ?
N1 B2 1.598(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 In1 C4 173.7(4) . . ?
C2 In1 C3 86.4(4) . . ?
C4 In1 C3 91.9(4) . . ?
C2 In1 C1 92.4(4) . . ?
C4 In1 C1 86.2(4) . . ?
C3 In1 C1 151.7(4) . . ?
C2 In1 Br1 94.1(3) . . ?
C4 In1 Br1 92.1(3) . . ?
C3 In1 Br1 104.2(3) . . ?
C1 In1 Br1 104.1(3) . . ?
N5 C3 N6 105.0(10) . . ?
N5 C3 In1 120.9(8) . . ?
N6 C3 In1 130.0(8) . . ?
N8 C4 N7 107.2(10) . . ?
N8 C4 In1 126.9(9) . . ?
N7 C4 In1 125.8(9) . . ?
N1 C1 N2 106.6(11) . . ?
N1 C1 In1 122.6(9) . . ?
N2 C1 In1 129.3(9) . . ?
N4 C2 N3 106.1(11) . . ?
N4 C2 In1 128.7(9) . . ?
N3 C2 In1 125.2(9) . . ?
C5 C6 N2 106.3(11) . . ?
C5 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C13 C14 N6 107.5(11) . . ?
C13 C14 H14 126.3 . . ?
N6 C14 H14 126.3 . . ?
C17 C18 N8 109.2(12) . . ?
C17 C18 H18 125.4 . . ?
N8 C18 H18 125.4 . . ?
C14 C13 N5 107.6(11) . . ?
C14 C13 H13 126.2 . . ?
N5 C13 H13 126.2 . . ?
C9 C10 N4 107.2(11) . . ?
C9 C10 H10 126.4 . . ?
N4 C10 H10 126.4 . . ?
C18 C17 N7 106.8(11) . . ?
C18 C17 H17 126.6 . . ?
N7 C17 H17 126.6 . . ?
C10 C9 N3 107.6(11) . . ?
C10 C9 H9 126.2 . . ?
N3 C9 H9 126.2 . . ?
N3 C8 C7 113.9(10) . . ?
N3 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N3 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N6 C15 C16 117.9(10) . . ?
N6 C15 H15A 107.8 . . ?
C16 C15 H15A 107.8 . . ?
N6 C15 H15B 107.8 . . ?
C16 C15 H15B 107.8 . . ?
H15A C15 H15B 107.2 . . ?
C6 C5 N1 108.3(12) . . ?
C6 C5 H5 125.9 . . ?
N1 C5 H5 125.9 . . ?
B2 C20 H20A 109.5 . . ?
B2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
B2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C16 C15 113.7(10) . . ?
N7 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N7 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
B2 C19 H19A 109.5 . . ?
B2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
B2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C7 C8 118.4(10) . . ?
N2 C7 H7A 107.7 . . ?
C8 C7 H7A 107.7 . . ?
N2 C7 H7B 107.7 . . ?
C8 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
B1 C11 H11A 109.5 . . ?
B1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
B1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 H12A 109.5 . . ?
B1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
B1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 N8 C4 108.2(10) . . ?
C18 N8 B2 128.2(10) . . ?
C4 N8 B2 121.7(9) . . ?
C4 N7 C17 108.5(10) . . ?
C4 N7 C16 123.4(10) . . ?
C17 N7 C16 128.0(10) . . ?
C2 N4 C10 110.0(10) . . ?
C2 N4 B1 120.9(10) . . ?
C10 N4 B1 128.0(10) . . ?
C3 N5 C13 110.1(10) . . ?
C3 N5 B1 124.0(10) . . ?
C13 N5 B1 124.4(10) . . ?
C1 N1 C5 109.7(11) . . ?
C1 N1 B2 125.4(10) . . ?
C5 N1 B2 123.9(10) . . ?
C2 N3 C9 109.0(10) . . ?
C2 N3 C8 124.1(10) . . ?
C9 N3 C8 126.6(10) . . ?
C1 N2 C6 109.1(11) . . ?
C1 N2 C7 130.6(11) . . ?
C6 N2 C7 119.8(10) . . ?
C14 N6 C3 109.8(10) . . ?
C14 N6 C15 122.5(10) . . ?
C3 N6 C15 126.8(10) . . ?
N5 B1 C12 111.0(10) . . ?
N5 B1 N4 107.2(9) . . ?
C12 B1 N4 109.1(10) . . ?
N5 B1 C11 108.9(9) . . ?
C12 B1 C11 112.8(10) . . ?
N4 B1 C11 107.6(10) . . ?
N8 B2 N1 108.0(10) . . ?
N8 B2 C19 107.3(10) . . ?
N1 B2 C19 109.7(10) . . ?
N8 B2 C20 109.0(10) . . ?
N1 B2 C20 109.7(10) . . ?
C19 B2 C20 113.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.83
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.012
_refine_diff_density_min         -3.380
_refine_diff_density_rms         0.258
_database_code_depnum_ccdc_archive 'CCDC 987749'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Al(III)ClBorate

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 Al B2 Cl N8'
_chemical_formula_sum            'C20 H28 Al B2 Cl N8'
_chemical_formula_weight         464.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   13.752(5)
_cell_length_b                   8.962(3)
_cell_length_c                   17.688(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2180.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17321
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         24.72
_reflns_number_total             1869
_reflns_number_gt                1576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1000P)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         1869
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2552
_refine_ls_wR_factor_gt          0.2500
_refine_ls_goodness_of_fit_ref   1.857
_refine_ls_restrained_S_all      1.857
_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
Cl1 Cl 1.0000 1.24876(17) 0.2500 0.0143(5) Uani 1 2 d S . .
Al1 Al 1.0000 0.9949(2) 0.2500 0.0164(6) Uani 1 2 d S . .
C1 C 0.8794(3) 0.9256(6) 0.3169(3) 0.0180(11) Uani 1 1 d . . .
C2 C 1.0853(3) 0.9648(5) 0.3459(3) 0.0172(11) Uani 1 1 d . . .
C9 C 1.2225(3) 1.1249(5) 0.3020(3) 0.0194(12) Uani 1 1 d . . .
H9A H 1.2680 1.1927 0.3285 0.023 Uiso 1 1 calc R . .
H9B H 1.1746 1.1874 0.2747 0.023 Uiso 1 1 calc R . .
C4 C 0.7975(3) 0.7969(6) 0.4060(3) 0.0231(12) Uani 1 1 d . . .
H4 H 0.7853 0.7327 0.4477 0.028 Uiso 1 1 calc R . .
C3 C 0.7293(3) 0.8659(5) 0.3641(3) 0.0194(11) Uani 1 1 d . . .
H3 H 0.6609 0.8629 0.3714 0.023 Uiso 1 1 calc R . .
C7 C 1.1412(3) 0.9042(6) 0.4591(3) 0.0230(12) Uani 1 1 d . . .
H7 H 1.1453 0.8605 0.5079 0.028 Uiso 1 1 calc R . .
C8 C 1.2075(3) 0.9970(6) 0.4272(3) 0.0253(13) Uani 1 1 d . . .
H8 H 1.2671 1.0297 0.4487 0.030 Uiso 1 1 calc R . .
C10 C 0.7219(3) 1.0343(6) 0.2541(3) 0.0199(12) Uani 1 1 d . . .
H10A H 0.6805 1.1029 0.2840 0.024 Uiso 1 1 calc R . .
H10B H 0.6780 0.9667 0.2259 0.024 Uiso 1 1 calc R . .
C6 C 0.9664(4) 0.7166(6) 0.5003(3) 0.0226(12) Uani 1 1 d . . .
H6A H 1.0261 0.6727 0.5209 0.034 Uiso 1 1 calc R . .
H6B H 0.9136 0.6434 0.5032 0.034 Uiso 1 1 calc R . .
H6C H 0.9490 0.8053 0.5297 0.034 Uiso 1 1 calc R . .
C5 C 1.0162(3) 0.6223(6) 0.3622(3) 0.0233(13) Uani 1 1 d . . .
H5A H 1.0342 0.6567 0.3115 0.035 Uiso 1 1 calc R . .
H5B H 0.9620 0.5517 0.3585 0.035 Uiso 1 1 calc R . .
H5C H 1.0721 0.5729 0.3858 0.035 Uiso 1 1 calc R . .
N1 N 0.7799(3) 0.9434(4) 0.3073(2) 0.0167(10) Uani 1 1 d . . .
N3 N 1.0664(3) 0.8847(4) 0.4077(2) 0.0197(10) Uani 1 1 d . . .
N4 N 1.1711(3) 1.0336(5) 0.3583(2) 0.0186(10) Uani 1 1 d . . .
N2 N 0.8881(3) 0.8349(4) 0.3785(2) 0.0174(10) Uani 1 1 d . . .
B1 B 0.9839(4) 0.7632(7) 0.4130(3) 0.0215(14) Uani 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
Cl1 Al1 2.275(3) . ?
Al1 C2 2.080(5) 3_755 ?
Al1 C2 2.080(5) . ?
Al1 C1 2.129(5) 3_755 ?
Al1 C1 2.130(5) . ?
C1 N2 1.365(6) . ?
C1 N1 1.388(6) . ?
C2 N3 1.333(6) . ?
C2 N4 1.349(6) . ?
C9 N4 1.471(6) . ?
C9 C10 1.492(7) 3_755 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C3 1.346(7) . ?
C4 N2 1.380(6) . ?
C4 H4 0.9500 . ?
C3 N1 1.405(6) . ?
C3 H3 0.9500 . ?
C7 C8 1.357(7) . ?
C7 N3 1.382(6) . ?
C7 H7 0.9500 . ?
C8 N4 1.358(7) . ?
C8 H8 0.9500 . ?
C10 N1 1.479(6) . ?
C10 C9 1.492(7) 3_755 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C6 B1 1.617(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 B1 1.612(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N3 B1 1.576(7) . ?
N2 B1 1.587(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Al1 C2 165.1(3) 3_755 . ?
C2 Al1 C1 87.03(17) 3_755 3_755 ?
C2 Al1 C1 88.63(17) . 3_755 ?
C2 Al1 C1 88.63(17) 3_755 . ?
C2 Al1 C1 87.03(17) . . ?
C1 Al1 C1 146.1(3) 3_755 . ?
C2 Al1 Cl1 97.47(14) 3_755 . ?
C2 Al1 Cl1 97.47(14) . . ?
C1 Al1 Cl1 106.96(14) 3_755 . ?
C1 Al1 Cl1 106.96(14) . . ?
N2 C1 N1 104.6(4) . . ?
N2 C1 Al1 123.3(3) . . ?
N1 C1 Al1 131.8(3) . . ?
N3 C2 N4 106.4(4) . . ?
N3 C2 Al1 129.0(3) . . ?
N4 C2 Al1 124.5(4) . . ?
N4 C9 C10 113.2(4) . 3_755 ?
N4 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 3_755 . ?
N4 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 3_755 . ?
H9A C9 H9B 107.8 . . ?
C3 C4 N2 108.7(5) . . ?
C3 C4 H4 125.7 . . ?
N2 C4 H4 125.7 . . ?
C4 C3 N1 106.1(4) . . ?
C4 C3 H3 127.0 . . ?
N1 C3 H3 127.0 . . ?
C8 C7 N3 107.7(5) . . ?
C8 C7 H7 126.1 . . ?
N3 C7 H7 126.1 . . ?
C7 C8 N4 105.8(4) . . ?
C7 C8 H8 127.1 . . ?
N4 C8 H8 127.1 . . ?
N1 C10 C9 116.5(4) . 3_755 ?
N1 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 3_755 . ?
N1 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 3_755 . ?
H10A C10 H10B 107.3 . . ?
B1 C6 H6A 109.5 . . ?
B1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
B1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B1 C5 H5A 109.5 . . ?
B1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
B1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 N1 C3 110.1(4) . . ?
C1 N1 C10 132.3(4) . . ?
C3 N1 C10 117.4(4) . . ?
C2 N3 C7 109.0(4) . . ?
C2 N3 B1 124.1(4) . . ?
C7 N3 B1 125.7(4) . . ?
C2 N4 C8 111.0(4) . . ?
C2 N4 C9 124.4(4) . . ?
C8 N4 C9 124.4(4) . . ?
C1 N2 C4 110.5(4) . . ?
C1 N2 B1 128.4(4) . . ?
C4 N2 B1 120.9(4) . . ?
N3 B1 N2 107.2(4) . . ?
N3 B1 C5 108.0(4) . . ?
N2 B1 C5 109.4(4) . . ?
N3 B1 C6 110.0(4) . . ?
N2 B1 C6 110.4(4) . . ?
C5 B1 C6 111.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.72
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 987750'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Al(III)BrBorate

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 Al B2 Br N8'
_chemical_formula_sum            'C20 H28 Al B2 Br N8'
_chemical_formula_weight         509.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'

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

_cell_length_a                   9.050(2)
_cell_length_b                   13.820(3)
_cell_length_c                   17.544(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.982(3)
_cell_angle_gamma                90.00
_cell_volume                     2194.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8896
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         23.28
_reflns_number_total             1655
_reflns_number_gt                1185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0799P)²+66.9766P] 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         1655
_refine_ls_number_parameters     126
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.151
_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
C19 C 0.284(3) 0.0000 0.9975(13) 0.095(9) Uiso 1 2 d SD . .
H19A H 0.1967 0.0001 0.9663 0.143 Uiso 1 2 calc SR . .
H19B H 0.3413 -0.0567 0.9866 0.143 Uiso 0.50 1 calc PR . .
H19C H 0.3414 0.0567 0.9867 0.143 Uiso 0.50 1 calc PR . .
C17 C 0.286(3) 0.0000 1.5023(13) 0.099(9) Uiso 1 2 d SD . .
H17A H 0.2011 0.0000 1.5349 0.148 Uiso 1 2 calc SR . .
H17B H 0.3444 0.0567 1.5121 0.148 Uiso 0.50 1 calc PR . .
H17C H 0.3444 -0.0567 1.5121 0.148 Uiso 0.50 1 calc PR . .
C9 C 0.077(2) 0.1195(15) 1.1839(12) 0.016(4) Uiso 0.499(7) 1 d P . 1
C12 C 0.137(2) 0.2680(15) 1.1376(11) 0.020(5) Uiso 0.499(7) 1 d P . 1
H12 H 0.1422 0.3348 1.1321 0.024 Uiso 0.499(7) 1 calc PR . 1
C8 C -0.029(3) 0.277(2) 1.2425(18) 0.008(10) Uiso 0.499(7) 1 d P . 1
H8A H -0.0971 0.3146 1.2116 0.009 Uiso 0.499(7) 1 calc PR . 1
H8B H 0.0343 0.3221 1.2691 0.009 Uiso 0.499(7) 1 calc PR . 1
C11 C 0.202(2) 0.2019(13) 1.0938(11) 0.021(5) Uiso 0.499(7) 1 d PD . 1
H11 H 0.2632 0.2158 1.0525 0.025 Uiso 0.499(7) 1 calc PR . 1
C15 C -0.1215(19) 0.2207(14) 1.3030(10) 0.012(4) Uiso 0.499(7) 1 d P . 1
H15A H -0.1870 0.2657 1.3286 0.014 Uiso 0.499(7) 1 calc PR . 1
H15B H -0.1822 0.1731 1.2772 0.014 Uiso 0.499(7) 1 calc PR . 1
N2 N -0.0314(15) 0.1723(11) 1.3593(8) 0.011(3) Uiso 0.499(7) 1 d P . 1
N3 N 0.1665(17) 0.1077(12) 1.1189(9) 0.018(4) Uiso 0.499(7) 1 d PD . 1
C10 C 0.036(2) 0.0855(15) 1.3468(11) 0.014(4) Uiso 0.499(7) 1 d P . 1
N4 N 0.1126(16) 0.0658(12) 1.4087(9) 0.015(4) Uiso 0.499(7) 1 d PD . 1
N8 N 0.0615(16) 0.2188(12) 1.1919(9) 0.015(4) Uiso 0.499(7) 1 d P . 1
C13 C 0.004(2) 0.2066(14) 1.4305(11) 0.016(4) Uiso 0.499(7) 1 d P . 1
H13 H -0.0283 0.2637 1.4532 0.019 Uiso 0.499(7) 1 calc PR . 1
C14 C 0.096(2) 0.1394(15) 1.4605(12) 0.020(5) Uiso 0.499(7) 1 d P . 1
H14 H 0.1403 0.1426 1.5082 0.024 Uiso 0.499(7) 1 calc PR . 1
C2 C 0.079(2) 0.1195(15) 1.3155(12) 0.017(4) Uiso 0.501(7) 1 d P . 2
N1 N 0.1661(17) 0.1080(12) 1.3816(9) 0.016(4) Uiso 0.501(7) 1 d PD . 2
N5 N 0.0604(16) 0.2185(12) 1.3077(9) 0.015(4) Uiso 0.501(7) 1 d P . 2
N7 N -0.0300(16) 0.1725(12) 1.1406(9) 0.016(4) Uiso 0.501(7) 1 d P . 2
N6 N 0.1126(16) 0.0662(12) 1.0913(9) 0.016(4) Uiso 0.501(7) 1 d PD . 2
C3 C 0.097(2) 0.1389(14) 1.0389(11) 0.020(5) Uiso 0.501(7) 1 d P . 2
H3 H 0.1405 0.1414 0.9909 0.024 Uiso 0.501(7) 1 calc PR . 2
C8B C -0.030(4) 0.276(3) 1.2584(19) 0.016(11) Uiso 0.501(7) 1 d P . 2
H8B1 H 0.0330 0.3225 1.2329 0.019 Uiso 0.501(7) 1 calc PR . 2
H8B2 H -0.0989 0.3120 1.2898 0.019 Uiso 0.501(7) 1 calc PR . 2
C4 C 0.0056(19) 0.2067(14) 1.0694(10) 0.013(4) Uiso 0.501(7) 1 d P . 2
H4 H -0.0259 0.2640 1.0469 0.015 Uiso 0.501(7) 1 calc PR . 2
C1 C 0.035(2) 0.0859(14) 1.1542(11) 0.013(4) Uiso 0.501(7) 1 d P . 2
C7 C -0.1199(19) 0.2217(14) 1.1969(10) 0.011(4) Uiso 0.501(7) 1 d P . 2
H7A H -0.1829 0.1745 1.2217 0.013 Uiso 0.501(7) 1 calc PR . 2
H7B H -0.1833 0.2677 1.1710 0.013 Uiso 0.501(7) 1 calc PR . 2
C6 C 0.199(2) 0.2021(12) 1.4067(11) 0.018(5) Uiso 0.501(7) 1 d PD . 2
H6 H 0.2578 0.2162 1.4489 0.022 Uiso 0.501(7) 1 calc PR . 2
C5 C 0.137(2) 0.2675(16) 1.3630(11) 0.021(5) Uiso 0.501(7) 1 d P . 2
H5 H 0.1443 0.3343 1.3684 0.025 Uiso 0.501(7) 1 calc PR . 2
Br1 Br -0.25812(15) 0.0000 1.25005(9) 0.0178(5) Uani 1 2 d S . .
Al1 Al 0.0084(4) 0.0000 1.2499(2) 0.0122(9) Uiso 1 2 d S . .
B1 B 0.237(2) 0.0000 1.0857(12) 0.037(5) Uiso 1 2 d S . .
B2 B 0.235(2) 0.0000 1.4158(12) 0.039(5) Uiso 1 2 d S . .
C16 C 0.3762(18) 0.0000 1.3629(10) 0.036(4) Uiso 1 2 d S . .
H16A H 0.3463 0.0000 1.3104 0.054 Uiso 1 2 calc SR . .
H16B H 0.4342 -0.0567 1.3731 0.054 Uiso 0.50 1 calc PR . .
H16C H 0.4342 0.0567 1.3731 0.054 Uiso 0.50 1 calc PR . .
C18 C 0.3760(18) 0.0000 1.1368(10) 0.039(4) Uiso 1 2 d S . .
H18A H 0.3466 0.0000 1.1894 0.059 Uiso 1 2 calc SR . .
H18B H 0.4338 0.0567 1.1264 0.059 Uiso 0.50 1 calc PR . .
H18C H 0.4338 -0.0567 1.1264 0.059 Uiso 0.50 1 calc PR . .


_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
C19 B1 1.60(3) . ?
C17 B2 1.59(3) . ?
C9 N8 1.39(3) . ?
C9 N3 1.41(2) . ?
C9 Al1 2.11(2) . ?
C12 C11 1.33(3) . ?
C12 N8 1.35(3) . ?
C8 N8 1.45(4) . ?
C8 C15 1.55(3) . ?
C11 N3 1.41(3) . ?
C15 N2 1.45(2) . ?
N2 C10 1.36(2) . ?
N2 C13 1.37(2) . ?
N3 B1 1.721(18) . ?
C10 N4 1.32(2) . ?
C10 Al1 2.084(19) . ?
N4 C14 1.37(3) . ?
N4 B2 1.44(2) . ?
N4 N4 1.82(3) 6 ?
C13 C14 1.35(3) . ?
C2 N5 1.38(3) . ?
C2 N1 1.41(2) . ?
C2 Al1 2.11(2) . ?
N1 C6 1.41(2) . ?
N1 B2 1.724(18) . ?
N5 C5 1.37(3) . ?
N5 C8B 1.43(4) . ?
N7 C1 1.36(2) . ?
N7 C4 1.37(2) . ?
N7 C7 1.45(2) . ?
N6 C1 1.33(2) . ?
N6 C3 1.37(3) . ?
N6 B1 1.46(2) . ?
N6 N6 1.83(3) 6 ?
C3 C4 1.36(3) . ?
C8B C7 1.54(3) . ?
C1 Al1 2.071(19) . ?
C6 C5 1.31(3) . ?
Br1 Al1 2.412(4) . ?
Al1 C1 2.071(19) 6 ?
Al1 C10 2.084(19) 6 ?
Al1 C9 2.11(2) 6 ?
Al1 C2 2.11(2) 6 ?
B1 N6 1.46(2) 6 ?
B1 C18 1.54(3) . ?
B1 N3 1.721(18) 6 ?
B2 N4 1.44(2) 6 ?
B2 C16 1.58(3) . ?
B2 N1 1.724(18) 6 ?

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
N8 C9 N3 104.7(16) . . ?
N8 C9 Al1 133.6(14) . . ?
N3 C9 Al1 121.5(14) . . ?
C11 C12 N8 106.6(19) . . ?
N8 C8 C15 116(2) . . ?
C12 C11 N3 110.5(17) . . ?
N2 C15 C8 113.3(18) . . ?
C10 N2 C13 110.3(15) . . ?
C10 N2 C15 123.3(15) . . ?
C13 N2 C15 126.4(16) . . ?
C9 N3 C11 106.1(15) . . ?
C9 N3 B1 126.0(15) . . ?
C11 N3 B1 127.3(13) . . ?
N4 C10 N2 106.5(16) . . ?
N4 C10 Al1 128.1(14) . . ?
N2 C10 Al1 125.3(13) . . ?
C10 N4 C14 109.5(16) . . ?
C10 N4 B2 127.4(16) . . ?
C14 N4 B2 119.8(15) . . ?
C10 N4 N4 101.9(11) . 6 ?
C14 N4 N4 137.9(11) . 6 ?
B2 N4 N4 50.7(8) . 6 ?
C12 N8 C9 112.1(16) . . ?
C12 N8 C8 116.0(19) . . ?
C9 N8 C8 131.7(18) . . ?
C14 C13 N2 105.0(17) . . ?
C13 C14 N4 108.6(17) . . ?
N5 C2 N1 104.9(16) . . ?
N5 C2 Al1 133.2(14) . . ?
N1 C2 Al1 121.9(14) . . ?
C6 N1 C2 105.9(15) . . ?
C6 N1 B2 127.9(13) . . ?
C2 N1 B2 125.7(15) . . ?
C5 N5 C2 111.0(16) . . ?
C5 N5 C8B 116(2) . . ?
C2 N5 C8B 132.4(19) . . ?
C1 N7 C4 111.1(15) . . ?
C1 N7 C7 122.6(16) . . ?
C4 N7 C7 126.2(16) . . ?
C1 N6 C3 110.6(16) . . ?
C1 N6 B1 126.1(16) . . ?
C3 N6 B1 119.8(15) . . ?
C1 N6 N6 101.8(11) . 6 ?
C3 N6 N6 137.1(11) . 6 ?
B1 N6 N6 51.0(8) . 6 ?
C4 C3 N6 107.7(17) . . ?
N5 C8B C7 117(3) . . ?
C3 C4 N7 105.3(17) . . ?
N6 C1 N7 105.3(16) . . ?
N6 C1 Al1 128.0(14) . . ?
N7 C1 Al1 126.6(13) . . ?
N7 C7 C8B 114.1(19) . . ?
C5 C6 N1 111.2(17) . . ?
C6 C5 N5 106.9(19) . . ?
C1 Al1 C1 69.9(12) 6 . ?
C1 Al1 C10 166.4(7) 6 . ?
C1 Al1 C10 108.8(8) . . ?
C1 Al1 C10 108.8(8) 6 6 ?
C1 Al1 C10 166.4(7) . 6 ?
C10 Al1 C10 69.1(12) . 6 ?
C1 Al1 C9 88.2(9) 6 . ?
C1 Al1 C9 21.8(6) . . ?
C10 Al1 C9 88.2(8) . . ?
C10 Al1 C9 148.9(8) 6 . ?
C1 Al1 C9 21.8(6) 6 6 ?
C1 Al1 C9 88.2(9) . 6 ?
C10 Al1 C9 148.9(8) . 6 ?
C10 Al1 C9 88.2(8) 6 6 ?
C9 Al1 C9 103.0(11) . 6 ?
C1 Al1 C2 148.7(8) 6 . ?
C1 Al1 C2 87.6(8) . . ?
C10 Al1 C2 22.5(6) . . ?
C10 Al1 C2 87.9(9) 6 . ?
C9 Al1 C2 66.3(8) . . ?
C9 Al1 C2 145.4(8) 6 . ?
C1 Al1 C2 87.6(8) 6 6 ?
C1 Al1 C2 148.7(8) . 6 ?
C10 Al1 C2 87.9(9) . 6 ?
C10 Al1 C2 22.5(6) 6 6 ?
C9 Al1 C2 145.4(8) . 6 ?
C9 Al1 C2 66.3(8) 6 6 ?
C2 Al1 C2 103.0(11) . 6 ?
C1 Al1 Br1 96.8(5) 6 . ?
C1 Al1 Br1 96.8(5) . . ?
C10 Al1 Br1 96.8(5) . . ?
C10 Al1 Br1 96.8(5) 6 . ?
C9 Al1 Br1 107.1(5) . . ?
C9 Al1 Br1 107.1(5) 6 . ?
C2 Al1 Br1 107.5(5) . . ?
C2 Al1 Br1 107.5(5) 6 . ?
N6 B1 N6 77.9(16) 6 . ?
N6 B1 C18 126.2(13) 6 . ?
N6 B1 C18 126.2(13) . . ?
N6 B1 C19 105.6(14) 6 . ?
N6 B1 C19 105.6(14) . . ?
C18 B1 C19 110.2(17) . . ?
N6 B1 N3 103.5(14) 6 . ?
N6 B1 N3 31.3(7) . . ?
C18 B1 N3 96.1(10) . . ?
C19 B1 N3 115.1(9) . . ?
N6 B1 N3 31.3(7) 6 6 ?
N6 B1 N3 103.5(14) . 6 ?
C18 B1 N3 96.1(10) . 6 ?
C19 B1 N3 115.1(9) . 6 ?
N3 B1 N3 119.7(16) . 6 ?
N4 B2 N4 78.5(17) 6 . ?
N4 B2 C17 108.0(15) 6 . ?
N4 B2 C17 108.0(15) . . ?
N4 B2 C16 124.9(13) 6 . ?
N4 B2 C16 124.9(13) . . ?
C17 B2 C16 108.8(17) . . ?
N4 B2 N1 31.3(7) 6 6 ?
N4 B2 N1 104.0(14) . 6 ?
C17 B2 N1 116.0(9) . 6 ?
C16 B2 N1 95.0(10) . 6 ?
N4 B2 N1 104.0(14) 6 . ?
N4 B2 N1 31.3(7) . . ?
C17 B2 N1 116.0(9) . . ?
C16 B2 N1 95.0(10) . . ?
N1 B2 N1 119.9(16) 6 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.176


_database_code_depnum_ccdc_archive 'CCDC 987751'
