# 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
#
#  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.
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data_dmn_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H35 B N2'
_chemical_formula_sum            'C32 H35 B N2'
_chemical_formula_weight         458.43

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P12(1)/n1

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                   10.2325(11)
_cell_length_b                   17.2007(17)
_cell_length_c                   16.2381(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.175(3)
_cell_angle_gamma                90.00
_cell_volume                     2771.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.6

_exptl_crystal_description       RECTANGULAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86841
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.66
_reflns_number_total             6432
_reflns_number_gt                4212
_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         6467
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.2067
_refine_ls_wR_factor_gt          0.1805
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_restrained_S_all      1.358
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.447

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
N1 N -0.0377(2) -0.06002(13) 0.91139(17) 0.1025(8) Uani 1 1 d . . .
N2 N 0.2291(3) -0.0277(2) 0.7481(2) 0.1494(13) Uani 1 1 d . . .
C1 C 0.8854(3) 0.13555(16) 0.59203(16) 0.0932(8) Uani 1 1 d . . .
H1 H 0.9416 0.0906 0.6075 0.140 Uiso 1 1 calc R . .
H14 H 0.9359 0.1761 0.5735 0.140 Uiso 1 1 calc R . .
H13 H 0.8089 0.1223 0.5468 0.140 Uiso 1 1 calc R . .
C2 C 0.83787(19) 0.16311(12) 0.66757(12) 0.0592(5) Uani 1 1 d . . .
C3 C 0.82963(18) 0.24138(11) 0.68396(12) 0.0563(5) Uani 1 1 d . . .
H15 H 0.8542 0.2769 0.6473 0.068 Uiso 1 1 calc R . .
C4 C 0.78647(16) 0.26927(9) 0.75258(11) 0.0478(4) Uani 1 1 d . . .
C5 C 0.74309(15) 0.21719(9) 0.80793(10) 0.0414(4) Uani 1 1 d . . .
C6 C 0.54954(15) 0.21050(8) 0.89582(10) 0.0402(4) Uani 1 1 d . . .
C7 C 0.54757(16) 0.17246(9) 0.97255(10) 0.0424(4) Uani 1 1 d . . .
C8 C 0.43454(17) 0.13104(8) 0.98082(11) 0.0446(4) Uani 1 1 d . . .
C9 C 0.31948(17) 0.13062(9) 0.91273(12) 0.0511(4) Uani 1 1 d . . .
C10 C 0.20414(18) 0.08336(11) 0.92372(14) 0.0628(5) Uani 1 1 d . . .
H2 H 0.1662 0.0966 0.9683 0.075 Uiso 1 1 calc R . .
C11 C 0.14978(19) 0.02326(12) 0.87512(15) 0.0660(6) Uani 1 1 d . . .
C12 C 0.0434(2) -0.02228(13) 0.89507(16) 0.0783(7) Uani 1 1 d . . .
C13 C 0.1952(3) -0.00378(15) 0.80408(18) 0.0890(8) Uani 1 1 d . . .
C14 C 0.4366(2) 0.08380(10) 1.05932(12) 0.0623(5) Uani 1 1 d . . .
H5 H 0.4741 0.0334 1.0540 0.093 Uiso 1 1 calc R . .
H3 H 0.3464 0.0781 1.0658 0.093 Uiso 1 1 calc R . .
H4 H 0.4908 0.1098 1.1082 0.093 Uiso 1 1 calc R . .
C15 C 0.6717(2) 0.17143(12) 1.04573(12) 0.0649(5) Uani 1 1 d . . .
H6 H 0.6509 0.1946 1.0948 0.097 Uiso 1 1 calc R . .
H8 H 0.7425 0.2004 1.0305 0.097 Uiso 1 1 calc R . .
H7 H 0.7005 0.1187 1.0583 0.097 Uiso 1 1 calc R . .
C16 C 0.79959(18) 0.11188(11) 0.72226(12) 0.0582(5) Uani 1 1 d . . .
H12 H 0.8068 0.0588 0.7134 0.070 Uiso 1 1 calc R . .
C17 C 0.75032(17) 0.13675(9) 0.79049(11) 0.0477(4) Uani 1 1 d . . .
C18 C 0.7084(2) 0.07510(10) 0.84502(14) 0.0681(6) Uani 1 1 d . . .
H10 H 0.6124 0.0766 0.8374 0.102 Uiso 1 1 calc R . .
H11 H 0.7518 0.0846 0.9036 0.102 Uiso 1 1 calc R . .
H9 H 0.7345 0.0249 0.8288 0.102 Uiso 1 1 calc R . .
C19 C 0.7842(2) 0.35673(10) 0.76349(14) 0.0712(6) Uani 1 1 d . . .
H16 H 0.7984 0.3816 0.7135 0.107 Uiso 1 1 calc R . .
H17 H 0.8543 0.3718 0.8118 0.107 Uiso 1 1 calc R . .
H18 H 0.6984 0.3722 0.7721 0.107 Uiso 1 1 calc R . .
C20 C 0.75847(16) 0.31387(8) 0.94454(10) 0.0413(4) Uani 1 1 d . . .
C21 C 0.89765(17) 0.30780(9) 0.98533(11) 0.0492(4) Uani 1 1 d . . .
C22 C 0.95873(19) 0.36381(11) 1.04301(12) 0.0587(5) Uani 1 1 d . . .
H26 H 1.0495 0.3581 1.0699 0.070 Uiso 1 1 calc R . .
C23 C 0.8907(2) 0.42773(11) 1.06233(12) 0.0611(5) Uani 1 1 d . . .
C24 C 0.7557(2) 0.43443(10) 1.02198(12) 0.0567(5) Uani 1 1 d . . .
H22 H 0.7081 0.4774 1.0337 0.068 Uiso 1 1 calc R . .
C25 C 0.68848(17) 0.37916(9) 0.96436(10) 0.0447(4) Uani 1 1 d . . .
C26 C 0.54409(18) 0.39507(11) 0.91988(13) 0.0615(5) Uani 1 1 d . . .
H20 H 0.5128 0.4398 0.9448 0.092 Uiso 1 1 calc R . .
H21 H 0.4898 0.3508 0.9256 0.092 Uiso 1 1 calc R . .
H19 H 0.5374 0.4047 0.8608 0.092 Uiso 1 1 calc R . .
C27 C 0.9609(3) 0.48909(15) 1.12344(17) 0.0974(8) Uani 1 1 d . . .
H23 H 0.9645 0.4730 1.1805 0.146 Uiso 1 1 calc R . .
H24 H 0.9122 0.5372 1.1118 0.146 Uiso 1 1 calc R . .
H25 H 1.0509 0.4963 1.1169 0.146 Uiso 1 1 calc R . .
C28 C 0.9842(2) 0.24110(12) 0.96953(15) 0.0740(6) Uani 1 1 d . . .
H27 H 1.0006 0.2463 0.9140 0.111 Uiso 1 1 calc R . .
H28 H 0.9386 0.1929 0.9729 0.111 Uiso 1 1 calc R . .
H29 H 1.0685 0.2417 1.0116 0.111 Uiso 1 1 calc R . .
C29 C 0.43159(16) 0.21120(9) 0.82968(11) 0.0455(4) Uani 1 1 d . . .
C30 C 0.31506(17) 0.17265(10) 0.83841(12) 0.0544(5) Uani 1 1 d . . .
C31 C 0.1875(2) 0.18000(15) 0.76856(16) 0.0908(8) Uani 1 1 d . . .
H30 H 0.1130 0.1592 0.7878 0.136 Uiso 1 1 calc R . .
H32 H 0.1973 0.1516 0.7195 0.136 Uiso 1 1 calc R . .
H31 H 0.1709 0.2338 0.7540 0.136 Uiso 1 1 calc R . .
C32 C 0.42624(19) 0.25565(11) 0.74874(11) 0.0610(5) Uani 1 1 d . . .
H33 H 0.4030 0.2208 0.7012 0.091 Uiso 1 1 calc R . .
H34 H 0.5128 0.2784 0.7512 0.091 Uiso 1 1 calc R . .
H35 H 0.3596 0.2959 0.7423 0.091 Uiso 1 1 calc R . .
B1 B 0.68479(18) 0.24822(9) 0.88272(11) 0.0392(4) 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
N1 C12 1.135(3) . ?
N2 C13 1.127(4) . ?
C1 C2 1.503(3) . ?
C1 H1 0.9600 . ?
C1 H14 0.9600 . ?
C1 H13 0.9600 . ?
C2 C16 1.374(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.381(2) . ?
C3 H15 0.9300 . ?
C4 C5 1.415(2) . ?
C4 C19 1.516(2) . ?
C5 C17 1.418(2) . ?
C5 B1 1.572(2) . ?
C6 C29 1.405(2) . ?
C6 C7 1.412(2) . ?
C6 B1 1.589(2) . ?
C7 C8 1.393(2) . ?
C7 C15 1.512(2) . ?
C8 C9 1.404(2) . ?
C8 C14 1.507(2) . ?
C9 C30 1.398(3) . ?
C9 C10 1.479(2) . ?
C10 C11 1.337(3) . ?
C10 H2 0.9300 . ?
C11 C13 1.423(4) . ?
C11 C12 1.440(3) . ?
C14 H5 0.9600 . ?
C14 H3 0.9600 . ?
C14 H4 0.9600 . ?
C15 H6 0.9600 . ?
C15 H8 0.9600 . ?
C15 H7 0.9600 . ?
C16 C17 1.392(2) . ?
C16 H12 0.9300 . ?
C17 C18 1.509(2) . ?
C18 H10 0.9600 . ?
C18 H11 0.9600 . ?
C18 H9 0.9600 . ?
C19 H16 0.9600 . ?
C19 H17 0.9600 . ?
C19 H18 0.9600 . ?
C20 C25 1.411(2) . ?
C20 C21 1.420(2) . ?
C20 B1 1.575(2) . ?
C21 C22 1.382(2) . ?
C21 C28 1.509(3) . ?
C22 C23 1.378(3) . ?
C22 H26 0.9300 . ?
C23 C24 1.381(3) . ?
C23 C27 1.505(3) . ?
C24 C25 1.392(2) . ?
C24 H22 0.9300 . ?
C25 C26 1.502(3) . ?
C26 H20 0.9600 . ?
C26 H21 0.9600 . ?
C26 H19 0.9600 . ?
C27 H23 0.9601 . ?
C27 H24 0.9601 . ?
C27 H25 0.9601 . ?
C28 H27 0.9600 . ?
C28 H28 0.9600 . ?
C28 H29 0.9600 . ?
C29 C30 1.402(2) . ?
C29 C32 1.510(2) . ?
C30 C31 1.511(3) . ?
C31 H30 0.9600 . ?
C31 H32 0.9600 . ?
C31 H31 0.9600 . ?
C32 H33 0.9600 . ?
C32 H34 0.9600 . ?
C32 H35 0.9600 . ?

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 H1 109.4 . . ?
C2 C1 H14 109.6 . . ?
H1 C1 H14 109.5 . . ?
C2 C1 H13 109.5 . . ?
H1 C1 H13 109.5 . . ?
H14 C1 H13 109.5 . . ?
C16 C2 C3 117.44(17) . . ?
C16 C2 C1 121.70(19) . . ?
C3 C2 C1 120.9(2) . . ?
C2 C3 C4 122.79(17) . . ?
C2 C3 H15 118.6 . . ?
C4 C3 H15 118.6 . . ?
C3 C4 C5 120.29(15) . . ?
C3 C4 C19 117.15(15) . . ?
C5 C4 C19 122.53(15) . . ?
C4 C5 C17 116.81(15) . . ?
C4 C5 B1 120.87(13) . . ?
C17 C5 B1 122.28(14) . . ?
C29 C6 C7 118.90(14) . . ?
C29 C6 B1 120.48(14) . . ?
C7 C6 B1 120.56(14) . . ?
C8 C7 C6 120.93(15) . . ?
C8 C7 C15 118.41(15) . . ?
C6 C7 C15 120.55(15) . . ?
C7 C8 C9 118.86(15) . . ?
C7 C8 C14 121.15(16) . . ?
C9 C8 C14 119.91(15) . . ?
C30 C9 C8 121.39(15) . . ?
C30 C9 C10 122.02(17) . . ?
C8 C9 C10 116.59(16) . . ?
C11 C10 C9 125.6(2) . . ?
C11 C10 H2 117.2 . . ?
C9 C10 H2 117.2 . . ?
C10 C11 C13 124.06(19) . . ?
C10 C11 C12 121.1(2) . . ?
C13 C11 C12 114.8(2) . . ?
N1 C12 C11 177.9(2) . . ?
N2 C13 C11 177.5(3) . . ?
C8 C14 H5 109.5 . . ?
C8 C14 H3 109.4 . . ?
H5 C14 H3 109.5 . . ?
C8 C14 H4 109.5 . . ?
H5 C14 H4 109.5 . . ?
H3 C14 H4 109.5 . . ?
C7 C15 H6 109.6 . . ?
C7 C15 H8 109.4 . . ?
H6 C15 H8 109.5 . . ?
C7 C15 H7 109.4 . . ?
H6 C15 H7 109.5 . . ?
H8 C15 H7 109.5 . . ?
C2 C16 C17 122.23(16) . . ?
C2 C16 H12 118.9 . . ?
C17 C16 H12 118.9 . . ?
C16 C17 C5 120.37(16) . . ?
C16 C17 C18 117.47(15) . . ?
C5 C17 C18 122.16(15) . . ?
C17 C18 H10 109.4 . . ?
C17 C18 H11 109.5 . . ?
H10 C18 H11 109.5 . . ?
C17 C18 H9 109.5 . . ?
H10 C18 H9 109.5 . . ?
H11 C18 H9 109.5 . . ?
C4 C19 H16 109.5 . . ?
C4 C19 H17 109.5 . . ?
H16 C19 H17 109.5 . . ?
C4 C19 H18 109.5 . . ?
H16 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C25 C20 C21 117.34(14) . . ?
C25 C20 B1 121.71(14) . . ?
C21 C20 B1 120.90(14) . . ?
C22 C21 C20 120.03(16) . . ?
C22 C21 C28 117.28(16) . . ?
C20 C21 C28 122.68(15) . . ?
C23 C22 C21 122.74(18) . . ?
C23 C22 H26 118.6 . . ?
C21 C22 H26 118.7 . . ?
C22 C23 C24 117.44(16) . . ?
C22 C23 C27 121.6(2) . . ?
C24 C23 C27 120.98(19) . . ?
C23 C24 C25 122.30(17) . . ?
C23 C24 H22 118.8 . . ?
C25 C24 H22 118.9 . . ?
C24 C25 C20 120.13(16) . . ?
C24 C25 C26 117.71(15) . . ?
C20 C25 C26 121.99(15) . . ?
C25 C26 H20 109.6 . . ?
C25 C26 H21 109.4 . . ?
H20 C26 H21 109.5 . . ?
C25 C26 H19 109.5 . . ?
H20 C26 H19 109.5 . . ?
H21 C26 H19 109.5 . . ?
C23 C27 H23 109.4 . . ?
C23 C27 H24 109.5 . . ?
H23 C27 H24 109.5 . . ?
C23 C27 H25 109.5 . . ?
H23 C27 H25 109.5 . . ?
H24 C27 H25 109.5 . . ?
C21 C28 H27 109.5 . . ?
C21 C28 H28 109.4 . . ?
H27 C28 H28 109.5 . . ?
C21 C28 H29 109.5 . . ?
H27 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
C30 C29 C6 120.75(15) . . ?
C30 C29 C32 118.50(15) . . ?
C6 C29 C32 120.72(15) . . ?
C9 C30 C29 118.91(16) . . ?
C9 C30 C31 122.05(16) . . ?
C29 C30 C31 119.00(17) . . ?
C30 C31 H30 109.4 . . ?
C30 C31 H32 109.5 . . ?
H30 C31 H32 109.5 . . ?
C30 C31 H31 109.6 . . ?
H30 C31 H31 109.5 . . ?
H32 C31 H31 109.5 . . ?
C29 C32 H33 109.5 . . ?
C29 C32 H34 109.5 . . ?
H33 C32 H34 109.5 . . ?
C29 C32 H35 109.4 . . ?
H33 C32 H35 109.5 . . ?
H34 C32 H35 109.5 . . ?
C5 B1 C20 121.53(14) . . ?
C5 B1 C6 118.19(13) . . ?
C20 B1 C6 120.27(14) . . ?

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
C16 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C4 179.96(19) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C2 C3 C4 C19 179.22(18) . . . . ?
C3 C4 C5 C17 1.8(2) . . . . ?
C19 C4 C5 C17 179.90(17) . . . . ?
C3 C4 C5 B1 -175.96(15) . . . . ?
C19 C4 C5 B1 2.2(2) . . . . ?
C29 C6 C7 C8 5.0(2) . . . . ?
B1 C6 C7 C8 -171.99(14) . . . . ?
C29 C6 C7 C15 -179.06(16) . . . . ?
B1 C6 C7 C15 4.0(2) . . . . ?
C6 C7 C8 C9 -3.0(2) . . . . ?
C15 C7 C8 C9 -179.02(16) . . . . ?
C6 C7 C8 C14 173.88(15) . . . . ?
C15 C7 C8 C14 -2.2(2) . . . . ?
C7 C8 C9 C30 -2.0(2) . . . . ?
C14 C8 C9 C30 -178.84(16) . . . . ?
C7 C8 C9 C10 177.82(15) . . . . ?
C14 C8 C9 C10 0.9(2) . . . . ?
C30 C9 C10 C11 60.5(3) . . . . ?
C8 C9 C10 C11 -119.3(2) . . . . ?
C9 C10 C11 C13 -0.7(3) . . . . ?
C9 C10 C11 C12 175.59(18) . . . . ?
C10 C11 C12 N1 -111(8) . . . . ?
C13 C11 C12 N1 65(8) . . . . ?
C10 C11 C13 N2 158(8) . . . . ?
C12 C11 C13 N2 -18(9) . . . . ?
C3 C2 C16 C17 1.9(3) . . . . ?
C1 C2 C16 C17 -177.37(19) . . . . ?
C2 C16 C17 C5 -2.6(3) . . . . ?
C2 C16 C17 C18 178.62(18) . . . . ?
C4 C5 C17 C16 0.7(2) . . . . ?
B1 C5 C17 C16 178.38(15) . . . . ?
C4 C5 C17 C18 179.42(17) . . . . ?
B1 C5 C17 C18 -2.9(2) . . . . ?
C25 C20 C21 C22 1.1(2) . . . . ?
B1 C20 C21 C22 -176.35(16) . . . . ?
C25 C20 C21 C28 -179.76(17) . . . . ?
B1 C20 C21 C28 2.8(3) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C28 C21 C22 C23 179.5(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C21 C22 C23 C27 -178.1(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C27 C23 C24 C25 179.2(2) . . . . ?
C23 C24 C25 C20 -0.7(3) . . . . ?
C23 C24 C25 C26 -175.98(17) . . . . ?
C21 C20 C25 C24 -0.1(2) . . . . ?
B1 C20 C25 C24 177.34(15) . . . . ?
C21 C20 C25 C26 174.90(15) . . . . ?
B1 C20 C25 C26 -7.6(2) . . . . ?
C7 C6 C29 C30 -2.1(2) . . . . ?
B1 C6 C29 C30 174.85(15) . . . . ?
C7 C6 C29 C32 175.92(15) . . . . ?
B1 C6 C29 C32 -7.1(2) . . . . ?
C8 C9 C30 C29 4.7(3) . . . . ?
C10 C9 C30 C29 -175.03(17) . . . . ?
C8 C9 C30 C31 -173.19(19) . . . . ?
C10 C9 C30 C31 7.0(3) . . . . ?
C6 C29 C30 C9 -2.6(3) . . . . ?
C32 C29 C30 C9 179.29(16) . . . . ?
C6 C29 C30 C31 175.35(18) . . . . ?
C32 C29 C30 C31 -2.7(3) . . . . ?
C4 C5 B1 C20 -47.6(2) . . . . ?
C17 C5 B1 C20 134.76(15) . . . . ?
C4 C5 B1 C6 133.41(15) . . . . ?
C17 C5 B1 C6 -44.2(2) . . . . ?
C25 C20 B1 C5 131.62(16) . . . . ?
C21 C20 B1 C5 -51.0(2) . . . . ?
C25 C20 B1 C6 -49.4(2) . . . . ?
C21 C20 B1 C6 127.93(16) . . . . ?
C29 C6 B1 C5 -57.3(2) . . . . ?
C7 C6 B1 C5 119.56(16) . . . . ?
C29 C6 B1 C20 123.67(16) . . . . ?
C7 C6 B1 C20 -59.42(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.042
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.044
;
_database_code_depnum_ccdc_archive 'CCDC 975319'
#######################################################################
#
#                 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_dcv

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H27 B N2'
_chemical_formula_sum            'C28 H27 B N2'
_chemical_formula_weight         402.33

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'
B B 0.0013 0.0007 '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/C'

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

_cell_length_a                   18.030(2)
_cell_length_b                   8.1868(10)
_cell_length_c                   15.998(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.873(6)
_cell_angle_gamma                90.00
_cell_volume                     2319.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      31.17

_exptl_crystal_description       RECTANGULAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50350
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         31.17
_reflns_number_total             7496
_reflns_number_gt                5510
_reflns_threshold_expression     >2σ(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 > 2σ(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)+(0.1324P)²+2.8237P] 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         7332
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.772

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
N2 N 0.46731(11) 0.8339(2) 0.57414(12) 0.0254(4) Uani 1 1 d . . .
N1 N 0.68190(10) 0.8797(2) 0.49610(12) 0.0235(4) Uani 1 1 d . . .
C2 C 0.50121(11) 0.7980(2) 0.52282(13) 0.0182(4) Uani 1 1 d . . .
C3 C 0.54688(11) 0.7593(2) 0.46086(12) 0.0157(3) Uani 1 1 d . . .
C4 C 0.52521(11) 0.6672(2) 0.39032(12) 0.0160(4) Uani 1 1 d . . .
H4 H 0.5612 0.6564 0.3559 0.019 Uiso 1 1 calc R . .
C5 C 0.45437(10) 0.5825(2) 0.35990(12) 0.0143(3) Uani 1 1 d . . .
C6 C 0.39906(11) 0.5534(2) 0.40921(12) 0.0152(3) Uani 1 1 d . . .
H6 H 0.4061 0.5924 0.4647 0.018 Uiso 1 1 calc R . .
C7 C 0.33410(11) 0.4669(2) 0.37581(12) 0.0150(3) Uani 1 1 d . . .
H7 H 0.2979 0.4495 0.4093 0.018 Uiso 1 1 calc R . .
C8 C 0.32179(10) 0.4048(2) 0.29236(12) 0.0139(3) Uani 1 1 d . . .
C17 C 0.25172(10) 0.1675(2) 0.18755(12) 0.0135(3) Uani 1 1 d . . .
C22 C 0.30160(11) 0.0331(2) 0.20608(12) 0.0153(3) Uani 1 1 d . . .
C21 C 0.30054(11) -0.0913(2) 0.14601(13) 0.0177(4) Uani 1 1 d . . .
H21 H 0.3335 -0.1790 0.1589 0.021 Uiso 1 1 calc R . .
C20 C 0.25196(12) -0.0881(2) 0.06781(13) 0.0177(4) Uani 1 1 d . . .
C27 C 0.24709(14) -0.2300(3) 0.00720(15) 0.0260(5) Uani 1 1 d . . .
H27A H 0.2107 -0.2061 -0.0433 0.039 Uiso 1 1 calc R . .
H27B H 0.2318 -0.3261 0.0339 0.039 Uiso 1 1 calc R . .
H27C H 0.2956 -0.2482 -0.0076 0.039 Uiso 1 1 calc R . .
C1 C 0.62218(11) 0.8262(2) 0.48012(12) 0.0173(4) Uani 1 1 d . . .
C19 C 0.20473(11) 0.0470(2) 0.04826(12) 0.0165(4) Uani 1 1 d . . .
H19 H 0.1732 0.0529 -0.0048 0.020 Uiso 1 1 calc R . .
C18 C 0.20382(10) 0.1736(2) 0.10666(12) 0.0144(3) Uani 1 1 d . . .
C26 C 0.15312(12) 0.3178(2) 0.07923(13) 0.0192(4) Uani 1 1 d . . .
H26A H 0.1578 0.3951 0.1250 0.029 Uiso 1 1 calc R . .
H26B H 0.1017 0.2814 0.0646 0.029 Uiso 1 1 calc R . .
H26C H 0.1676 0.3686 0.0306 0.029 Uiso 1 1 calc R . .
C28 C 0.35299(12) 0.0142(3) 0.29184(14) 0.0215(4) Uani 1 1 d . . .
H28A H 0.3481 0.1079 0.3264 0.032 Uiso 1 1 calc R . .
H28B H 0.4044 0.0048 0.2842 0.032 Uiso 1 1 calc R . .
H28C H 0.3392 -0.0823 0.3194 0.032 Uiso 1 1 calc R . .
C11 C 0.17312(10) 0.3526(2) 0.28692(12) 0.0141(3) Uani 1 1 d . . .
C16 C 0.13017(10) 0.2358(2) 0.32281(12) 0.0150(3) Uani 1 1 d . . .
C15 C 0.06427(11) 0.2841(3) 0.35000(12) 0.0189(4) Uani 1 1 d . . .
H15 H 0.0365 0.2062 0.3732 0.023 Uiso 1 1 calc R . .
C14 C 0.03881(11) 0.4447(3) 0.34355(13) 0.0213(4) Uani 1 1 d . . .
C13 C 0.08079(12) 0.5584(3) 0.30779(13) 0.0213(4) Uani 1 1 d . . .
H13 H 0.0641 0.6660 0.3020 0.026 Uiso 1 1 calc R . .
C12 C 0.14709(11) 0.5161(2) 0.28026(13) 0.0172(4) Uani 1 1 d . . .
C23 C 0.18762(13) 0.6486(2) 0.24028(15) 0.0240(4) Uani 1 1 d . . .
H23A H 0.2321 0.6038 0.2242 0.036 Uiso 1 1 calc R . .
H23B H 0.2017 0.7352 0.2806 0.036 Uiso 1 1 calc R . .
H23C H 0.1547 0.6907 0.1907 0.036 Uiso 1 1 calc R . .
C24 C -0.03168(13) 0.4948(4) 0.37572(16) 0.0311(5) Uani 1 1 d . . .
H24A H -0.0531 0.4009 0.3981 0.047 Uiso 1 1 calc R . .
H24B H -0.0677 0.5400 0.3297 0.047 Uiso 1 1 calc R . .
H24C H -0.0188 0.5752 0.4198 0.047 Uiso 1 1 calc R . .
C25 C 0.15527(12) 0.0610(2) 0.33634(14) 0.0195(4) Uani 1 1 d . . .
H25A H 0.2009 0.0450 0.3147 0.029 Uiso 1 1 calc R . .
H25B H 0.1166 -0.0098 0.3068 0.029 Uiso 1 1 calc R . .
H25C H 0.1643 0.0364 0.3961 0.029 Uiso 1 1 calc R . .
C9 C 0.37702(11) 0.4369(2) 0.24350(12) 0.0172(4) Uani 1 1 d . . .
H9 H 0.3698 0.3988 0.1878 0.021 Uiso 1 1 calc R . .
C10 C 0.44196(11) 0.5237(2) 0.27588(13) 0.0180(4) Uani 1 1 d . . .
H10 H 0.4776 0.5431 0.2419 0.022 Uiso 1 1 calc R . .
B1 B 0.24789(12) 0.3055(2) 0.25524(13) 0.0134(4) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
N2 C2 1.150(3) . ?
N1 C1 1.146(3) . ?
C2 C3 1.438(3) . ?
C3 C4 1.352(3) . ?
C3 C1 1.443(3) . ?
C4 C5 1.454(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.406(3) . ?
C5 C6 1.404(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(3) . ?
C8 B1 1.578(3) . ?
C17 C18 1.415(3) . ?
C17 C22 1.417(3) . ?
C17 B1 1.576(3) . ?
C22 C21 1.398(3) . ?
C22 C28 1.512(3) . ?
C21 C20 1.385(3) . ?
C21 H21 0.9300 . ?
C20 C19 1.395(3) . ?
C20 C27 1.505(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C19 C18 1.397(3) . ?
C19 H19 0.9300 . ?
C18 C26 1.507(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C11 C12 1.416(3) . ?
C11 C16 1.418(3) . ?
C11 B1 1.575(3) . ?
C16 C15 1.397(3) . ?
C16 C25 1.504(3) . ?
C15 C14 1.391(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.389(3) . ?
C14 C24 1.515(3) . ?
C13 C12 1.393(3) . ?
C13 H13 0.9300 . ?
C12 C23 1.515(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 C3 176.8(2) . . ?
C4 C3 C2 125.82(18) . . ?
C4 C3 C1 120.16(17) . . ?
C2 C3 C1 114.02(17) . . ?
C3 C4 C5 129.98(18) . . ?
C3 C4 H4 115.0 . . ?
C5 C4 H4 115.1 . . ?
C10 C5 C6 118.51(17) . . ?
C10 C5 C4 117.06(17) . . ?
C6 C5 C4 124.42(17) . . ?
C7 C6 C5 120.55(17) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.39(17) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 117.40(17) . . ?
C9 C8 B1 121.65(16) . . ?
C7 C8 B1 120.94(16) . . ?
C18 C17 C22 118.21(17) . . ?
C18 C17 B1 120.34(16) . . ?
C22 C17 B1 121.43(16) . . ?
C21 C22 C17 119.74(18) . . ?
C21 C22 C28 118.42(17) . . ?
C17 C22 C28 121.72(17) . . ?
C20 C21 C22 122.11(18) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 118.9 . . ?
C21 C20 C19 118.20(17) . . ?
C21 C20 C27 121.17(19) . . ?
C19 C20 C27 120.55(19) . . ?
C20 C27 H27A 109.4 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C1 C3 179.4(2) . . ?
C18 C19 C20 121.44(18) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C18 C17 120.22(18) . . ?
C19 C18 C26 117.99(17) . . ?
C17 C18 C26 121.74(17) . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C11 C16 117.99(17) . . ?
C12 C11 B1 119.94(17) . . ?
C16 C11 B1 122.07(17) . . ?
C15 C16 C11 119.78(18) . . ?
C15 C16 C25 118.34(18) . . ?
C11 C16 C25 121.82(17) . . ?
C14 C15 C16 122.18(19) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C14 C13 117.79(18) . . ?
C15 C14 C24 121.1(2) . . ?
C13 C14 C24 121.1(2) . . ?
C14 C13 C12 122.05(19) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C12 C11 120.19(19) . . ?
C13 C12 C23 117.81(18) . . ?
C11 C12 C23 121.95(18) . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.4 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C9 C8 121.82(17) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 120.32(17) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.9 . . ?
C11 B1 C17 123.22(16) . . ?
C11 B1 C8 117.76(16) . . ?
C17 B1 C8 119.00(16) . . ?

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
N2 C2 C3 C4 -173(4) . . . . ?
N2 C2 C3 C1 8(4) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C1 C3 C4 C5 177.24(18) . . . . ?
C3 C4 C5 C10 167.4(2) . . . . ?
C3 C4 C5 C6 -14.0(3) . . . . ?
C10 C5 C6 C7 0.7(3) . . . . ?
C4 C5 C6 C7 -177.95(18) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C6 C7 C8 B1 179.56(17) . . . . ?
C18 C17 C22 C21 -2.1(3) . . . . ?
B1 C17 C22 C21 176.64(17) . . . . ?
C18 C17 C22 C28 -178.09(17) . . . . ?
B1 C17 C22 C28 0.7(3) . . . . ?
C17 C22 C21 C20 0.1(3) . . . . ?
C28 C22 C21 C20 176.19(18) . . . . ?
C22 C21 C20 C19 2.2(3) . . . . ?
C22 C21 C20 C27 -174.71(18) . . . . ?
C4 C3 C1 N1 -165(100) . . . . ?
C2 C3 C1 N1 14(24) . . . . ?
C21 C20 C19 C18 -2.4(3) . . . . ?
C27 C20 C19 C18 174.48(18) . . . . ?
C20 C19 C18 C17 0.4(3) . . . . ?
C20 C19 C18 C26 177.88(17) . . . . ?
C22 C17 C18 C19 1.9(3) . . . . ?
B1 C17 C18 C19 -176.89(17) . . . . ?
C22 C17 C18 C26 -175.50(17) . . . . ?
B1 C17 C18 C26 5.7(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
B1 C11 C16 C15 179.93(17) . . . . ?
C12 C11 C16 C25 -177.02(17) . . . . ?
B1 C11 C16 C25 2.7(3) . . . . ?
C11 C16 C15 C14 -0.3(3) . . . . ?
C25 C16 C15 C14 177.02(18) . . . . ?
C16 C15 C14 C13 0.7(3) . . . . ?
C16 C15 C14 C24 -178.31(19) . . . . ?
C15 C14 C13 C12 -1.1(3) . . . . ?
C24 C14 C13 C12 177.92(19) . . . . ?
C14 C13 C12 C11 1.1(3) . . . . ?
C14 C13 C12 C23 178.60(19) . . . . ?
C16 C11 C12 C13 -0.6(3) . . . . ?
B1 C11 C12 C13 179.68(18) . . . . ?
C16 C11 C12 C23 -178.00(18) . . . . ?
B1 C11 C12 C23 2.2(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
B1 C8 C9 C10 -179.86(18) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C6 C5 C10 C9 -1.0(3) . . . . ?
C4 C5 C10 C9 177.75(18) . . . . ?
C12 C11 B1 C17 -124.42(19) . . . . ?
C16 C11 B1 C17 55.8(3) . . . . ?
C12 C11 B1 C8 54.3(2) . . . . ?
C16 C11 B1 C8 -125.41(19) . . . . ?
C18 C17 B1 C11 56.1(2) . . . . ?
C22 C17 B1 C11 -122.7(2) . . . . ?
C18 C17 B1 C8 -122.67(19) . . . . ?
C22 C17 B1 C8 58.6(2) . . . . ?
C9 C8 B1 C11 -146.79(18) . . . . ?
C7 C8 B1 C11 32.2(2) . . . . ?
C9 C8 B1 C17 32.0(3) . . . . ?
C7 C8 B1 C17 -148.95(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        31.17
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 975320'
