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

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_JL0121

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H20 B N2, 0.5(B12 H12)'
_chemical_formula_sum            'C14 H26 B7 N2'
_chemical_formula_weight         298.04

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'

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

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

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

_cell_length_a                   9.6172(11)
_cell_length_b                   9.7108(11)
_cell_length_c                   10.0025(12)
_cell_angle_alpha                96.336(2)
_cell_angle_beta                 109.264(2)
_cell_angle_gamma                102.874(2)
_cell_volume                     842.34(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2952
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.6835
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed X-Ray tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7763
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3464
_reflns_number_gt                2462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART APEX II  (Bruker, 2007)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.17085(18) 0.78484(17) 0.27981(18) 0.0215(4) Uani 1 1 d . . . . .
C2 C 0.1398(2) 0.7332(2) 0.1372(2) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.1209 0.6329 0.1039 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1357(2) 0.8264(2) 0.0399(2) 0.0361(5) Uani 1 1 d . . . . .
H3 H 0.1128 0.7888 -0.0591 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1642(2) 0.9705(2) 0.08604(19) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.1623 1.0329 0.0191 0.037 Uiso 1 1 calc R U . . .
C5 C 0.19671(18) 1.02835(18) 0.23254(18) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.2280(2) 1.17891(18) 0.2798(2) 0.0285(4) Uani 1 1 d . . . . .
H6 H 0.2247 1.2406 0.2121 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2627(2) 1.23564(19) 0.4206(2) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.2831 1.3367 0.4507 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2688(2) 1.14624(18) 0.52238(19) 0.0276(4) Uani 1 1 d . . . . .
H8 H 0.2941 1.1875 0.6209 0.033 Uiso 1 1 calc R U . . .
C9 C 0.23858(18) 1.00030(17) 0.48106(18) 0.0212(4) Uani 1 1 d . . . . .
C10 C 0.20156(17) 0.93488(17) 0.33471(17) 0.0196(4) Uani 1 1 d . . . . .
N1 N 0.18272(16) 0.68511(14) 0.38208(15) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.24985(16) 0.90901(15) 0.59154(15) 0.0246(3) Uani 1 1 d . . . . .
C11 C 0.0602(2) 0.54323(18) 0.3165(2) 0.0336(5) Uani 1 1 d . . . . .
H11A H -0.0401 0.5614 0.2764 0.050 Uiso 1 1 calc R U . . .
H11B H 0.0604 0.4858 0.3912 0.050 Uiso 1 1 calc R U . . .
H11C H 0.0810 0.4904 0.2392 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3348(2) 0.6522(2) 0.4163(2) 0.0304(4) Uani 1 1 d . . . . .
H12A H 0.3336 0.5891 0.3321 0.046 Uiso 1 1 calc R U . . .
H12B H 0.3536 0.6037 0.4988 0.046 Uiso 1 1 calc R U . . .
H12C H 0.4163 0.7422 0.4401 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1824(3) 0.9564(2) 0.6987(2) 0.0421(5) Uani 1 1 d . . . . .
H13A H 0.2471 1.0506 0.7580 0.063 Uiso 1 1 calc R U . . .
H13B H 0.1772 0.8857 0.7609 0.063 Uiso 1 1 calc R U . . .
H13C H 0.0791 0.9635 0.6469 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4164(2) 0.9242(2) 0.6765(2) 0.0368(5) Uani 1 1 d . . . . .
H14A H 0.4683 0.9062 0.6096 0.055 Uiso 1 1 calc R U . . .
H14B H 0.4239 0.8542 0.7402 0.055 Uiso 1 1 calc R U . . .
H14C H 0.4651 1.0220 0.7347 0.055 Uiso 1 1 calc R U . . .
B1 B 0.1489(2) 0.7463(2) 0.5200(2) 0.0253(4) Uani 1 1 d . . . . .
H1A H 0.179(2) 0.6802(19) 0.600(2) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.028(2) 0.7515(18) 0.4775(19) 0.027(5) Uiso 1 1 d . . . . .
B2 B 0.6396(2) 0.4228(2) 0.0807(2) 0.0242(4) Uani 1 1 d . . . . .
H2B H 0.728(2) 0.3711(19) 0.131(2) 0.032(5) Uiso 1 1 d . . . . .
B3 B 0.5207(2) 0.3636(2) -0.1051(2) 0.0231(4) Uani 1 1 d . . . . .
H3B H 0.532(2) 0.267(2) -0.179(2) 0.036(5) Uiso 1 1 d . . . . .
B4 B 0.6575(2) 0.5361(2) -0.0450(2) 0.0252(4) Uani 1 1 d . . . . .
H4B H 0.767(2) 0.561(2) -0.071(2) 0.040(5) Uiso 1 1 d . . . . .
B5 B 0.6622(2) 0.6113(2) 0.1270(2) 0.0262(5) Uani 1 1 d . . . . .
H5B H 0.772(2) 0.687(2) 0.212(2) 0.038(5) Uiso 1 1 d . . . . .
B6 B 0.5292(2) 0.4858(2) 0.1738(2) 0.0278(5) Uani 1 1 d . . . . .
H6B H 0.548(2) 0.4772(19) 0.289(2) 0.035(5) Uiso 1 1 d . . . . .
B7 B 0.4422(2) 0.3323(2) 0.0299(2) 0.0262(4) Uani 1 1 d . . . . .
H7B H 0.395(2) 0.217(2) 0.044(2) 0.036(5) 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
C1 C2 1.367(2) . ?
C1 C10 1.427(2) . ?
C1 N1 1.479(2) . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(2) . ?
C5 C10 1.436(2) . ?
C6 C7 1.355(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 N2 1.483(2) . ?
N1 C12 1.503(2) . ?
N1 C11 1.511(2) . ?
N1 B1 1.601(2) . ?
N2 C13 1.504(2) . ?
N2 C14 1.509(2) . ?
N2 B1 1.600(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
B1 H1A 1.085(18) . ?
B1 H1B 1.117(17) . ?
B2 B7 1.777(3) . ?
B2 B3 1.778(3) . ?
B2 B5 1.783(3) . ?
B2 B6 1.784(3) . ?
B2 B4 1.785(3) . ?
B2 H2B 1.089(18) . ?
B3 B7 1.775(3) . ?
B3 B5 1.776(3) 2_665 ?
B3 B6 1.777(3) 2_665 ?
B3 B4 1.781(3) . ?
B3 H3B 1.176(18) . ?
B4 B5 1.775(3) . ?
B4 B6 1.781(3) 2_665 ?
B4 B7 1.782(3) 2_665 ?
B4 H4B 1.15(2) . ?
B5 B3 1.776(3) 2_665 ?
B5 B7 1.779(3) 2_665 ?
B5 B6 1.780(3) . ?
B5 H5B 1.14(2) . ?
B6 B3 1.777(3) 2_665 ?
B6 B7 1.781(3) . ?
B6 B4 1.781(3) 2_665 ?
B6 H6B 1.125(19) . ?
B7 B5 1.779(3) 2_665 ?
B7 B4 1.782(3) 2_665 ?
B7 H7B 1.148(19) . ?

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 C1 C10 121.50(15) . . ?
C2 C1 N1 119.64(15) . . ?
C10 C1 N1 118.75(14) . . ?
C1 C2 C3 120.72(17) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.41(17) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.68(16) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.23(16) . . ?
C4 C5 C10 120.00(15) . . ?
C6 C5 C10 119.76(16) . . ?
C7 C6 C5 120.63(16) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.52(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.67(16) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 121.22(15) . . ?
C8 C9 N2 119.46(15) . . ?
C10 C9 N2 119.28(14) . . ?
C9 C10 C1 126.11(15) . . ?
C9 C10 C5 117.20(14) . . ?
C1 C10 C5 116.69(15) . . ?
C1 N1 C12 108.79(12) . . ?
C1 N1 C11 111.44(13) . . ?
C12 N1 C11 106.96(13) . . ?
C1 N1 B1 111.07(12) . . ?
C12 N1 B1 114.90(14) . . ?
C11 N1 B1 103.54(13) . . ?
C9 N2 C13 111.41(13) . . ?
C9 N2 C14 109.45(13) . . ?
C13 N2 C14 106.59(15) . . ?
C9 N2 B1 111.07(13) . . ?
C13 N2 B1 103.94(14) . . ?
C14 N2 B1 114.20(13) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 B1 N1 111.62(13) . . ?
N2 B1 H1A 107.9(10) . . ?
N1 B1 H1A 108.0(10) . . ?
N2 B1 H1B 105.4(9) . . ?
N1 B1 H1B 105.8(9) . . ?
H1A B1 H1B 118.1(13) . . ?
B7 B2 B3 59.89(11) . . ?
B7 B2 B5 107.77(14) . . ?
B3 B2 B5 107.49(13) . . ?
B7 B2 B6 60.00(12) . . ?
B3 B2 B6 107.68(14) . . ?
B5 B2 B6 59.85(11) . . ?
B7 B2 B4 107.91(14) . . ?
B3 B2 B4 59.97(11) . . ?
B5 B2 B4 59.66(11) . . ?
B6 B2 B4 107.64(13) . . ?
B7 B2 H2B 120.8(10) . . ?
B3 B2 H2B 120.9(10) . . ?
B5 B2 H2B 123.2(10) . . ?
B6 B2 H2B 122.4(10) . . ?
B4 B2 H2B 122.1(10) . . ?
B7 B3 B5 60.15(11) . 2_665 ?
B7 B3 B6 108.39(14) . 2_665 ?
B5 B3 B6 60.14(12) 2_665 2_665 ?
B7 B3 B2 60.02(11) . . ?
B5 B3 B2 108.25(13) 2_665 . ?
B6 B3 B2 108.44(13) 2_665 . ?
B7 B3 B4 108.19(14) . . ?
B5 B3 B4 108.16(13) 2_665 . ?
B6 B3 B4 60.09(11) 2_665 . ?
B2 B3 B4 60.20(11) . . ?
B7 B3 H3B 120.5(9) . . ?
B5 B3 H3B 120.5(9) 2_665 . ?
B6 B3 H3B 121.8(9) 2_665 . ?
B2 B3 H3B 121.9(9) . . ?
B4 B3 H3B 122.9(9) . . ?
B5 B4 B6 107.97(14) . 2_665 ?
B5 B4 B3 107.76(14) . . ?
B6 B4 B3 59.84(11) 2_665 . ?
B5 B4 B7 60.03(11) . 2_665 ?
B6 B4 B7 59.97(11) 2_665 2_665 ?
B3 B4 B7 107.72(14) . 2_665 ?
B5 B4 B2 60.13(11) . . ?
B6 B4 B2 107.95(14) 2_665 . ?
B3 B4 B2 59.83(11) . . ?
B7 B4 B2 108.13(14) 2_665 . ?
B5 B4 H4B 120.1(10) . . ?
B6 B4 H4B 123.7(10) 2_665 . ?
B3 B4 H4B 122.7(10) . . ?
B7 B4 H4B 122.2(10) 2_665 . ?
B2 B4 H4B 120.1(10) . . ?
B3 B5 B4 108.11(14) 2_665 . ?
B3 B5 B7 59.89(11) 2_665 2_665 ?
B4 B5 B7 60.19(11) . 2_665 ?
B3 B5 B6 59.96(11) 2_665 . ?
B4 B5 B6 108.28(14) . . ?
B7 B5 B6 108.04(14) 2_665 . ?
B3 B5 B2 108.09(14) 2_665 . ?
B4 B5 B2 60.21(11) . . ?
B7 B5 B2 108.32(14) 2_665 . ?
B6 B5 B2 60.10(11) . . ?
B3 B5 H5B 121.6(10) 2_665 . ?
B4 B5 H5B 121.4(10) . . ?
B7 B5 H5B 121.2(10) 2_665 . ?
B6 B5 H5B 122.0(10) . . ?
B2 B5 H5B 121.9(10) . . ?
B3 B6 B7 107.96(14) 2_665 . ?
B3 B6 B5 59.91(11) 2_665 . ?
B7 B6 B5 107.77(14) . . ?
B3 B6 B4 60.07(11) 2_665 2_665 ?
B7 B6 B4 60.05(11) . 2_665 ?
B5 B6 B4 107.95(14) . 2_665 ?
B3 B6 B2 108.01(14) 2_665 . ?
B7 B6 B2 59.79(11) . . ?
B5 B6 B2 60.05(11) . . ?
B4 B6 B2 107.99(14) 2_665 . ?
B3 B6 H6B 121.4(9) 2_665 . ?
B7 B6 H6B 122.1(10) . . ?
B5 B6 H6B 121.7(10) . . ?
B4 B6 H6B 121.6(10) 2_665 . ?
B2 B6 H6B 122.0(9) . . ?
B3 B7 B2 60.09(11) . . ?
B3 B7 B5 59.95(11) . 2_665 ?
B2 B7 B5 108.15(14) . 2_665 ?
B3 B7 B6 108.00(14) . . ?
B2 B7 B6 60.21(11) . . ?
B5 B7 B6 107.79(14) 2_665 . ?
B3 B7 B4 107.83(14) . 2_665 ?
B2 B7 B4 108.27(14) . 2_665 ?
B5 B7 B4 59.78(11) 2_665 2_665 ?
B6 B7 B4 59.99(11) . 2_665 ?
B3 B7 H7B 121.2(9) . . ?
B2 B7 H7B 124.9(9) . . ?
B5 B7 H7B 118.1(9) 2_665 . ?
B6 B7 H7B 124.3(10) . . ?
B4 B7 H7B 119.9(9) 2_665 . ?

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
C10 C1 C2 C3 -0.7(3) . . . . ?
N1 C1 C2 C3 -176.75(16) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 179.27(16) . . . . ?
C3 C4 C5 C10 0.7(3) . . . . ?
C4 C5 C6 C7 -178.50(16) . . . . ?
C10 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C9 N2 178.40(15) . . . . ?
C8 C9 C10 C1 178.79(15) . . . . ?
N2 C9 C10 C1 0.9(2) . . . . ?
C8 C9 C10 C5 -0.2(2) . . . . ?
N2 C9 C10 C5 -178.10(13) . . . . ?
C2 C1 C10 C9 -178.41(16) . . . . ?
N1 C1 C10 C9 -2.3(2) . . . . ?
C2 C1 C10 C5 0.6(2) . . . . ?
N1 C1 C10 C5 176.72(13) . . . . ?
C4 C5 C10 C9 178.49(15) . . . . ?
C6 C5 C10 C9 -0.1(2) . . . . ?
C4 C5 C10 C1 -0.6(2) . . . . ?
C6 C5 C10 C1 -179.18(14) . . . . ?
C2 C1 N1 C12 76.43(19) . . . . ?
C10 C1 N1 C12 -99.75(17) . . . . ?
C2 C1 N1 C11 -41.2(2) . . . . ?
C10 C1 N1 C11 142.57(15) . . . . ?
C2 C1 N1 B1 -156.13(16) . . . . ?
C10 C1 N1 B1 27.68(19) . . . . ?
C8 C9 N2 C13 41.6(2) . . . . ?
C10 C9 N2 C13 -140.53(16) . . . . ?
C8 C9 N2 C14 -76.06(19) . . . . ?
C10 C9 N2 C14 101.85(17) . . . . ?
C8 C9 N2 B1 156.93(15) . . . . ?
C10 C9 N2 B1 -25.16(19) . . . . ?
C9 N2 B1 N1 49.75(18) . . . . ?
C13 N2 B1 N1 169.67(14) . . . . ?
C14 N2 B1 N1 -74.61(18) . . . . ?
C1 N1 B1 N2 -51.14(18) . . . . ?
C12 N1 B1 N2 72.88(17) . . . . ?
C11 N1 B1 N2 -170.85(14) . . . . ?
B5 B2 B3 B7 -100.79(15) . . . . ?
B6 B2 B3 B7 -37.68(13) . . . . ?
B4 B2 B3 B7 -138.23(14) . . . . ?
B7 B2 B3 B5 37.32(13) . . . 2_665 ?
B5 B2 B3 B5 -63.47(19) . . . 2_665 ?
B6 B2 B3 B5 -0.36(18) . . . 2_665 ?
B4 B2 B3 B5 -100.91(15) . . . 2_665 ?
B7 B2 B3 B6 101.04(15) . . . 2_665 ?
B5 B2 B3 B6 0.26(18) . . . 2_665 ?
B6 B2 B3 B6 63.36(19) . . . 2_665 ?
B4 B2 B3 B6 -37.19(13) . . . 2_665 ?
B7 B2 B3 B4 138.23(14) . . . . ?
B5 B2 B3 B4 37.44(13) . . . . ?
B6 B2 B3 B4 100.55(15) . . . . ?
B7 B3 B4 B5 -0.32(18) . . . . ?
B5 B3 B4 B5 63.35(18) 2_665 . . . ?
B6 B3 B4 B5 100.87(15) 2_665 . . . ?
B2 B3 B4 B5 -37.72(13) . . . . ?
B7 B3 B4 B6 -101.19(15) . . . 2_665 ?
B5 B3 B4 B6 -37.52(13) 2_665 . . 2_665 ?
B2 B3 B4 B6 -138.59(14) . . . 2_665 ?
B7 B3 B4 B7 -63.68(18) . . . 2_665 ?
B5 B3 B4 B7 -0.01(18) 2_665 . . 2_665 ?
B6 B3 B4 B7 37.51(14) 2_665 . . 2_665 ?
B2 B3 B4 B7 -101.08(15) . . . 2_665 ?
B7 B3 B4 B2 37.40(13) . . . . ?
B5 B3 B4 B2 101.07(15) 2_665 . . . ?
B6 B3 B4 B2 138.59(14) 2_665 . . . ?
B7 B2 B4 B5 100.51(15) . . . . ?
B3 B2 B4 B5 137.79(14) . . . . ?
B6 B2 B4 B5 37.17(14) . . . . ?
B7 B2 B4 B6 -0.32(18) . . . 2_665 ?
B3 B2 B4 B6 36.95(13) . . . 2_665 ?
B5 B2 B4 B6 -100.83(15) . . . 2_665 ?
B6 B2 B4 B6 -63.66(18) . . . 2_665 ?
B7 B2 B4 B3 -37.28(13) . . . . ?
B5 B2 B4 B3 -137.79(14) . . . . ?
B6 B2 B4 B3 -100.62(15) . . . . ?
B7 B2 B4 B7 63.09(19) . . . 2_665 ?
B3 B2 B4 B7 100.37(15) . . . 2_665 ?
B5 B2 B4 B7 -37.42(13) . . . 2_665 ?
B6 B2 B4 B7 -0.25(19) . . . 2_665 ?
B6 B4 B5 B3 -0.11(19) 2_665 . . 2_665 ?
B3 B4 B5 B3 -63.32(18) . . . 2_665 ?
B7 B4 B5 B3 37.29(13) 2_665 . . 2_665 ?
B2 B4 B5 B3 -100.91(15) . . . 2_665 ?
B6 B4 B5 B7 -37.40(13) 2_665 . . 2_665 ?
B3 B4 B5 B7 -100.61(15) . . . 2_665 ?
B2 B4 B5 B7 -138.20(15) . . . 2_665 ?
B6 B4 B5 B6 63.36(18) 2_665 . . . ?
B3 B4 B5 B6 0.15(18) . . . . ?
B7 B4 B5 B6 100.75(15) 2_665 . . . ?
B2 B4 B5 B6 -37.44(13) . . . . ?
B6 B4 B5 B2 100.80(15) 2_665 . . . ?
B3 B4 B5 B2 37.59(13) . . . . ?
B7 B4 B5 B2 138.20(15) 2_665 . . . ?
B7 B2 B5 B3 0.18(18) . . . 2_665 ?
B3 B2 B5 B3 63.36(18) . . . 2_665 ?
B6 B2 B5 B3 -37.31(13) . . . 2_665 ?
B4 B2 B5 B3 100.94(15) . . . 2_665 ?
B7 B2 B5 B4 -100.75(15) . . . . ?
B3 B2 B5 B4 -37.58(13) . . . . ?
B6 B2 B5 B4 -138.25(15) . . . . ?
B7 B2 B5 B7 -63.22(19) . . . 2_665 ?
B3 B2 B5 B7 -0.05(18) . . . 2_665 ?
B6 B2 B5 B7 -100.71(15) . . . 2_665 ?
B4 B2 B5 B7 37.53(14) . . . 2_665 ?
B7 B2 B5 B6 37.50(13) . . . . ?
B3 B2 B5 B6 100.67(15) . . . . ?
B4 B2 B5 B6 138.25(15) . . . . ?
B4 B5 B6 B3 -100.78(15) . . . 2_665 ?
B7 B5 B6 B3 -37.08(13) 2_665 . . 2_665 ?
B2 B5 B6 B3 -138.27(14) . . . 2_665 ?
B3 B5 B6 B7 100.86(15) 2_665 . . . ?
B4 B5 B6 B7 0.08(18) . . . . ?
B7 B5 B6 B7 63.78(18) 2_665 . . . ?
B2 B5 B6 B7 -37.40(13) . . . . ?
B3 B5 B6 B4 37.43(13) 2_665 . . 2_665 ?
B4 B5 B6 B4 -63.35(18) . . . 2_665 ?
B7 B5 B6 B4 0.35(18) 2_665 . . 2_665 ?
B2 B5 B6 B4 -100.83(15) . . . 2_665 ?
B3 B5 B6 B2 138.27(14) 2_665 . . . ?
B4 B5 B6 B2 37.49(13) . . . . ?
B7 B5 B6 B2 101.19(15) 2_665 . . . ?
B7 B2 B6 B3 -100.71(15) . . . 2_665 ?
B3 B2 B6 B3 -63.08(18) . . . 2_665 ?
B5 B2 B6 B3 37.27(13) . . . 2_665 ?
B4 B2 B6 B3 0.18(19) . . . 2_665 ?
B3 B2 B6 B7 37.63(13) . . . . ?
B5 B2 B6 B7 137.98(14) . . . . ?
B4 B2 B6 B7 100.90(15) . . . . ?
B7 B2 B6 B5 -137.98(14) . . . . ?
B3 B2 B6 B5 -100.35(15) . . . . ?
B4 B2 B6 B5 -37.09(13) . . . . ?
B7 B2 B6 B4 -37.21(13) . . . 2_665 ?
B3 B2 B6 B4 0.42(18) . . . 2_665 ?
B5 B2 B6 B4 100.78(15) . . . 2_665 ?
B4 B2 B6 B4 63.69(19) . . . 2_665 ?
B5 B3 B7 B2 -138.41(14) 2_665 . . . ?
B6 B3 B7 B2 -101.13(15) 2_665 . . . ?
B4 B3 B7 B2 -37.48(13) . . . . ?
B6 B3 B7 B5 37.28(13) 2_665 . . 2_665 ?
B2 B3 B7 B5 138.41(14) . . . 2_665 ?
B4 B3 B7 B5 100.93(15) . . . 2_665 ?
B5 B3 B7 B6 -100.56(15) 2_665 . . . ?
B6 B3 B7 B6 -63.28(18) 2_665 . . . ?
B2 B3 B7 B6 37.85(13) . . . . ?
B4 B3 B7 B6 0.37(18) . . . . ?
B5 B3 B7 B4 -37.17(13) 2_665 . . 2_665 ?
B6 B3 B7 B4 0.11(19) 2_665 . . 2_665 ?
B2 B3 B7 B4 101.24(15) . . . 2_665 ?
B4 B3 B7 B4 63.76(19) . . . 2_665 ?
B5 B2 B7 B3 100.31(15) . . . . ?
B6 B2 B7 B3 137.74(14) . . . . ?
B4 B2 B7 B3 37.31(13) . . . . ?
B3 B2 B7 B5 -37.20(13) . . . 2_665 ?
B5 B2 B7 B5 63.11(19) . . . 2_665 ?
B6 B2 B7 B5 100.54(15) . . . 2_665 ?
B4 B2 B7 B5 0.10(18) . . . 2_665 ?
B3 B2 B7 B6 -137.74(14) . . . . ?
B5 B2 B7 B6 -37.43(13) . . . . ?
B4 B2 B7 B6 -100.43(15) . . . . ?
B3 B2 B7 B4 -100.49(15) . . . 2_665 ?
B5 B2 B7 B4 -0.18(19) . . . 2_665 ?
B6 B2 B7 B4 37.25(13) . . . 2_665 ?
B4 B2 B7 B4 -63.18(19) . . . 2_665 ?
B3 B6 B7 B3 63.00(18) 2_665 . . . ?
B5 B6 B7 B3 -0.28(18) . . . . ?
B4 B6 B7 B3 100.61(15) 2_665 . . . ?
B2 B6 B7 B3 -37.80(13) . . . . ?
B3 B6 B7 B2 100.80(15) 2_665 . . . ?
B5 B6 B7 B2 37.52(13) . . . . ?
B4 B6 B7 B2 138.41(15) 2_665 . . . ?
B3 B6 B7 B5 -0.34(19) 2_665 . . 2_665 ?
B5 B6 B7 B5 -63.62(18) . . . 2_665 ?
B4 B6 B7 B5 37.27(14) 2_665 . . 2_665 ?
B2 B6 B7 B5 -101.14(15) . . . 2_665 ?
B3 B6 B7 B4 -37.61(14) 2_665 . . 2_665 ?
B5 B6 B7 B4 -100.89(15) . . . 2_665 ?
B2 B6 B7 B4 -138.41(15) . . . 2_665 ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-3



_database_code_depnum_ccdc_archive 'CCDC 1009675'
