# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       wangs@chem.queensu.ca
_publ_contact_author_name        'Suning Wang'
loop_
_publ_author_name
'Chul Baik'
'Suning Wang'

data_baik12
_database_code_depnum_ccdc_archive 'CCDC 793222'
#TrackingRef 'baik12.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C36 H34 B N2'

_chemical_formula_weight         505.46

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   C2/c

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   22.857(6)

_cell_length_b                   10.653(3)

_cell_length_c                   28.098(7)

_cell_angle_alpha                90.00

_cell_angle_beta                 104.121(5)

_cell_angle_gamma                90.00

_cell_volume                     6635(3)

_cell_formula_units_Z            8

_cell_measurement_temperature    180(2)

_cell_measurement_reflns_used    597

_cell_measurement_theta_min      2.64

_cell_measurement_theta_max      17.60

_exptl_crystal_description       thin

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.20

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.012

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2152

_exptl_absorpt_coefficient_mu    0.058

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9885

_exptl_absorpt_correction_T_max  0.9971

_exptl_absorpt_process_details   ?

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      180(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       '\f and \w scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            16111

_diffrn_reflns_av_R_equivalents  0.1122

_diffrn_reflns_av_sigmaI/netI    0.2155

_diffrn_reflns_limit_h_min       -29

_diffrn_reflns_limit_h_max       18

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -35

_diffrn_reflns_limit_l_max       35

_diffrn_reflns_theta_min         2.07

_diffrn_reflns_theta_max         27.17

_reflns_number_total             7291

_reflns_number_gt                2256

_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, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         7291

_refine_ls_number_parameters     358

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.2270

_refine_ls_R_factor_gt           0.0785

_refine_ls_wR_factor_ref         0.2173

_refine_ls_wR_factor_gt          0.1686

_refine_ls_goodness_of_fit_ref   0.797

_refine_ls_restrained_S_all      0.797

_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

B1 B 1.24672(19) -0.1067(4) 0.87171(15) 0.0342(11) Uani 1 1 d . . .
N1 N 1.21413(13) -0.1568(3) 0.81633(10) 0.0317(7) Uani 1 1 d . . .
N2 N 1.03357(14) 0.1480(3) 0.52301(11) 0.0417(9) Uani 1 1 d . . .
C1 C 1.25541(16) -0.2445(3) 0.89727(13) 0.0376(9) Uani 1 1 d . . .
C2 C 1.28325(17) -0.2863(4) 0.94424(13) 0.0455(11) Uani 1 1 d . . .
H2A H 1.2991 -0.2266 0.9692 0.055 Uiso 1 1 calc R . .
C3 C 1.28836(18) -0.4124(4) 0.95535(15) 0.0528(12) Uani 1 1 d . . .
H3A H 1.3068 -0.4379 0.9880 0.063 Uiso 1 1 calc R . .
C4 C 1.26731(19) -0.5019(4) 0.92016(15) 0.0529(12) Uani 1 1 d . . .
H4A H 1.2710 -0.5884 0.9286 0.064 Uiso 1 1 calc R . .
C5 C 1.24101(18) -0.4664(4) 0.87305(15) 0.0504(11) Uani 1 1 d . . .
H5A H 1.2267 -0.5274 0.8483 0.060 Uiso 1 1 calc R . .
C6 C 1.23564(17) -0.3378(3) 0.86223(14) 0.0385(10) Uani 1 1 d . . .
C7 C 1.20861(16) -0.2826(3) 0.81462(13) 0.0368(9) Uani 1 1 d . . .
C8 C 1.17885(17) -0.3405(3) 0.77072(14) 0.0447(10) Uani 1 1 d . . .
H8A H 1.1750 -0.4293 0.7693 0.054 Uiso 1 1 calc R . .
C9 C 1.15520(17) -0.2699(4) 0.72975(13) 0.0435(10) Uani 1 1 d . . .
H9A H 1.1358 -0.3100 0.6999 0.052 Uiso 1 1 calc R . .
C10 C 1.15953(16) -0.1386(3) 0.73180(13) 0.0353(9) Uani 1 1 d . . .
C11 C 1.18917(15) -0.0883(3) 0.77653(13) 0.0351(9) Uani 1 1 d . . .
H11A H 1.1920 0.0005 0.7792 0.042 Uiso 1 1 calc R . .
C12 C 1.13585(16) -0.0566(3) 0.69062(13) 0.0384(10) Uani 1 1 d . . .
H12A H 1.1419 0.0310 0.6962 0.046 Uiso 1 1 calc R . .
C13 C 1.10654(16) -0.0917(4) 0.64580(14) 0.0441(11) Uani 1 1 d . . .
H13A H 1.1004 -0.1792 0.6401 0.053 Uiso 1 1 calc R . .
C14 C 1.08276(16) -0.0071(3) 0.60414(13) 0.0395(10) Uani 1 1 d . . .
C15 C 1.04541(16) -0.0542(3) 0.56093(13) 0.0389(10) Uani 1 1 d . . .
H15A H 1.0369 -0.1416 0.5580 0.047 Uiso 1 1 calc R . .
C16 C 1.02087(15) 0.0244(3) 0.52261(12) 0.0348(9) Uani 1 1 d . . .
C17 C 1.09453(18) 0.1219(4) 0.60511(14) 0.0477(11) Uani 1 1 d . . .
H17A H 1.1191 0.1601 0.6336 0.057 Uiso 1 1 calc R . .
C18 C 1.06989(18) 0.1928(4) 0.56393(14) 0.0499(11) Uani 1 1 d . . .
H18A H 1.0795 0.2797 0.5649 0.060 Uiso 1 1 calc R . .
C19 C 1.31565(17) -0.0531(3) 0.87885(14) 0.0370(9) Uani 1 1 d . . .
C20 C 1.34252(17) 0.0107(3) 0.92319(15) 0.0428(10) Uani 1 1 d . . .
C21 C 1.40145(18) 0.0579(4) 0.93221(17) 0.0519(12) Uani 1 1 d . . .
H21A H 1.4176 0.1016 0.9620 0.062 Uiso 1 1 calc R . .
C22 C 1.43605(18) 0.0430(4) 0.89959(19) 0.0528(12) Uani 1 1 d . . .
C23 C 1.41280(18) -0.0242(3) 0.85661(16) 0.0486(11) Uani 1 1 d . . .
H23A H 1.4371 -0.0377 0.8340 0.058 Uiso 1 1 calc R . .
C24 C 1.35379(17) -0.0722(3) 0.84636(14) 0.0370(9) Uani 1 1 d . . .
C25 C 1.33472(18) -0.1464(3) 0.79912(14) 0.0472(11) Uani 1 1 d . . .
H25A H 1.3697 -0.1591 0.7852 0.071 Uiso 1 1 calc R . .
H25B H 1.3034 -0.1000 0.7756 0.071 Uiso 1 1 calc R . .
H25C H 1.3187 -0.2280 0.8059 0.071 Uiso 1 1 calc R . .
C26 C 1.31012(19) 0.0351(4) 0.96301(14) 0.0580(12) Uani 1 1 d . . .
H26A H 1.3383 0.0242 0.9952 0.087 Uiso 1 1 calc R . .
H26B H 1.2766 -0.0241 0.9597 0.087 Uiso 1 1 calc R . .
H26C H 1.2945 0.1211 0.9600 0.087 Uiso 1 1 calc R . .
C27 C 1.5007(2) 0.0945(4) 0.9096(2) 0.0929(19) Uani 1 1 d . . .
H27A H 1.5136 0.1218 0.9439 0.139 Uiso 1 1 calc R . .
H27B H 1.5018 0.1660 0.8879 0.139 Uiso 1 1 calc R . .
H27C H 1.5278 0.0286 0.9035 0.139 Uiso 1 1 calc R . .
C28 C 1.19805(16) -0.0037(3) 0.88298(12) 0.0355(9) Uani 1 1 d . . .
C29 C 1.20160(16) 0.1248(3) 0.87102(14) 0.0382(10) Uani 1 1 d . . .
C30 C 1.16179(18) 0.2122(4) 0.88370(15) 0.0496(11) Uani 1 1 d . . .
H30A H 1.1656 0.2981 0.8759 0.060 Uiso 1 1 calc R . .
C31 C 1.11776(19) 0.1792(4) 0.90675(16) 0.0530(12) Uani 1 1 d . . .
C32 C 1.11151(17) 0.0523(4) 0.91546(14) 0.0469(11) Uani 1 1 d . . .
H32A H 1.0804 0.0262 0.9303 0.056 Uiso 1 1 calc R . .
C33 C 1.14935(17) -0.0385(4) 0.90316(13) 0.0393(10) Uani 1 1 d . . .
C34 C 1.24608(17) 0.1789(3) 0.84405(14) 0.0441(10) Uani 1 1 d . . .
H34A H 1.2256 0.2416 0.8202 0.066 Uiso 1 1 calc R . .
H34B H 1.2616 0.1113 0.8268 0.066 Uiso 1 1 calc R . .
H34C H 1.2797 0.2185 0.8677 0.066 Uiso 1 1 calc R . .
C35 C 1.13490(19) -0.1741(3) 0.91309(16) 0.0564(12) Uani 1 1 d . . .
H35A H 1.0980 -0.1768 0.9249 0.085 Uiso 1 1 calc R . .
H35B H 1.1684 -0.2099 0.9380 0.085 Uiso 1 1 calc R . .
H35C H 1.1291 -0.2229 0.8827 0.085 Uiso 1 1 calc R . .
C36 C 1.0770(2) 0.2775(4) 0.9207(2) 0.0861(17) Uani 1 1 d . . .
H36A H 1.0947 0.3609 0.9194 0.129 Uiso 1 1 calc R . .
H36B H 1.0729 0.2612 0.9540 0.129 Uiso 1 1 calc R . .
H36C H 1.0372 0.2740 0.8976 0.129 Uiso 1 1 calc R . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

B1 0.044(3) 0.025(2) 0.031(2) -0.0056(18) 0.004(2) -0.005(2)
N1 0.0373(18) 0.0223(17) 0.0348(18) -0.0013(14) 0.0076(15) 0.0006(14)
N2 0.045(2) 0.0345(19) 0.039(2) -0.0032(15) -0.0025(16) -0.0069(16)
C1 0.042(2) 0.032(2) 0.038(2) -0.0032(18) 0.0085(19) -0.0069(19)
C2 0.059(3) 0.038(2) 0.037(2) 0.0008(19) 0.007(2) -0.004(2)
C3 0.063(3) 0.042(3) 0.047(3) 0.010(2) 0.000(2) 0.002(2)
C4 0.069(3) 0.032(2) 0.055(3) 0.007(2) 0.011(2) -0.001(2)
C5 0.063(3) 0.034(3) 0.049(3) -0.002(2) 0.004(2) -0.004(2)
C6 0.044(2) 0.026(2) 0.045(2) 0.0060(18) 0.009(2) 0.0016(19)
C7 0.046(2) 0.028(2) 0.034(2) -0.0047(17) 0.0038(19) 0.0005(19)
C8 0.054(3) 0.029(2) 0.048(3) -0.0069(19) 0.005(2) -0.003(2)
C9 0.051(3) 0.047(3) 0.030(2) -0.0060(19) 0.004(2) -0.005(2)
C10 0.042(2) 0.026(2) 0.036(2) -0.0030(17) 0.0067(19) -0.0012(18)
C11 0.040(2) 0.029(2) 0.033(2) -0.0021(18) 0.0032(19) 0.0017(19)
C12 0.041(2) 0.034(2) 0.036(2) 0.0013(18) 0.0021(19) -0.0008(19)
C13 0.045(2) 0.039(2) 0.041(2) 0.0033(19) -0.003(2) -0.006(2)
C14 0.043(2) 0.035(2) 0.034(2) -0.0054(18) -0.0027(19) -0.003(2)
C15 0.046(2) 0.033(2) 0.035(2) -0.0042(18) 0.0028(19) -0.0057(19)
C16 0.039(2) 0.035(2) 0.027(2) -0.0040(17) 0.0016(17) -0.0067(19)
C17 0.055(3) 0.040(3) 0.037(2) -0.0053(19) -0.011(2) -0.009(2)
C18 0.049(3) 0.041(3) 0.049(3) -0.007(2) -0.008(2) -0.010(2)
C19 0.043(2) 0.024(2) 0.041(2) 0.0039(17) 0.004(2) 0.0050(18)
C20 0.044(2) 0.031(2) 0.052(3) -0.0017(19) 0.008(2) -0.003(2)
C21 0.043(3) 0.035(2) 0.071(3) -0.010(2) 0.003(2) -0.001(2)
C22 0.032(2) 0.031(2) 0.088(4) 0.001(2) 0.001(2) 0.002(2)
C23 0.037(2) 0.032(2) 0.076(3) 0.006(2) 0.011(2) 0.006(2)
C24 0.041(2) 0.027(2) 0.039(2) 0.0097(17) 0.004(2) 0.0027(19)
C25 0.051(3) 0.044(2) 0.049(3) 0.009(2) 0.016(2) 0.007(2)
C26 0.060(3) 0.065(3) 0.041(3) -0.016(2) -0.004(2) -0.005(2)
C27 0.052(3) 0.054(3) 0.172(6) -0.025(3) 0.026(3) -0.012(3)
C28 0.037(2) 0.034(2) 0.031(2) -0.0059(17) -0.0005(18) -0.0053(19)
C29 0.035(2) 0.031(2) 0.044(2) -0.0065(18) 0.0008(19) -0.0045(19)
C30 0.055(3) 0.034(2) 0.060(3) -0.005(2) 0.014(2) 0.004(2)
C31 0.046(3) 0.052(3) 0.062(3) -0.015(2) 0.016(2) -0.003(2)
C32 0.035(2) 0.059(3) 0.050(3) -0.008(2) 0.016(2) -0.010(2)
C33 0.038(2) 0.044(3) 0.034(2) -0.0017(18) 0.0055(19) -0.011(2)
C34 0.053(3) 0.028(2) 0.054(3) 0.0040(19) 0.020(2) -0.003(2)
C35 0.061(3) 0.047(3) 0.066(3) 0.001(2) 0.026(2) -0.011(2)
C36 0.074(3) 0.075(4) 0.118(5) -0.031(3) 0.041(3) 0.015(3)

_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

B1 C1 1.625(5) . ?
B1 C19 1.641(6) . ?
B1 N1 1.642(5) . ?
B1 C28 1.648(5) . ?
N1 C11 1.341(4) . ?
N1 C7 1.346(4) . ?
N2 C18 1.332(4) . ?
N2 C16 1.348(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.378(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.367(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.454(5) . ?
C7 C8 1.398(5) . ?
C8 C9 1.371(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.402(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(5) . ?
C10 C12 1.446(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.328(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.473(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(4) . ?
C14 C17 1.399(5) . ?
C15 C16 1.371(5) . ?
C15 H15A 0.9500 . ?
C16 C16 1.484(6) 5_756 ?
C17 C18 1.381(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.421(5) . ?
C19 C24 1.422(5) . ?
C20 C21 1.402(5) . ?
C20 C26 1.507(5) . ?
C21 C22 1.358(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(6) . ?
C22 C27 1.536(6) . ?
C23 C24 1.405(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.515(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.416(5) . ?
C28 C33 1.417(5) . ?
C29 C30 1.407(5) . ?
C29 C34 1.522(5) . ?
C30 C31 1.369(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.515(5) . ?
C32 C33 1.396(5) . ?
C32 H32A 0.9500 . ?
C33 C35 1.522(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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

C1 B1 C19 104.5(3) . . ?
C1 B1 N1 95.9(3) . . ?
C19 B1 N1 115.4(3) . . ?
C1 B1 C28 122.2(3) . . ?
C19 B1 C28 114.7(3) . . ?
N1 B1 C28 103.1(3) . . ?
C11 N1 C7 119.7(3) . . ?
C11 N1 B1 128.0(3) . . ?
C7 N1 B1 112.0(3) . . ?
C18 N2 C16 116.4(3) . . ?
C2 C1 C6 115.9(3) . . ?
C2 C1 B1 133.4(3) . . ?
C6 C1 B1 110.4(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C1 C6 C5 123.2(3) . . ?
C1 C6 C7 110.7(3) . . ?
C5 C6 C7 126.1(4) . . ?
N1 C7 C8 119.5(3) . . ?
N1 C7 C6 110.8(3) . . ?
C8 C7 C6 129.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 116.0(3) . . ?
C11 C10 C12 119.9(3) . . ?
C9 C10 C12 124.1(3) . . ?
N1 C11 C10 124.2(3) . . ?
N1 C11 H11A 117.9 . . ?
C10 C11 H11A 117.9 . . ?
C13 C12 C10 126.3(4) . . ?
C13 C12 H12A 116.8 . . ?
C10 C12 H12A 116.8 . . ?
C12 C13 C14 125.7(4) . . ?
C12 C13 H13A 117.1 . . ?
C14 C13 H13A 117.1 . . ?
C15 C14 C17 116.4(3) . . ?
C15 C14 C13 120.0(3) . . ?
C17 C14 C13 123.7(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
N2 C16 C15 123.0(3) . . ?
N2 C16 C16 116.2(4) . 5_756 ?
C15 C16 C16 120.8(4) . 5_756 ?
C18 C17 C14 118.9(3) . . ?
C18 C17 H17A 120.5 . . ?
C14 C17 H17A 120.5 . . ?
N2 C18 C17 124.6(4) . . ?
N2 C18 H18A 117.7 . . ?
C17 C18 H18A 117.7 . . ?
C20 C19 C24 115.5(3) . . ?
C20 C19 B1 118.1(4) . . ?
C24 C19 B1 126.3(3) . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 C26 115.3(4) . . ?
C19 C20 C26 123.2(4) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 C27 121.8(4) . . ?
C23 C22 C27 119.3(5) . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C19 121.6(4) . . ?
C23 C24 C25 115.2(4) . . ?
C19 C24 C25 123.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.4(3) . . ?
C29 C28 B1 121.2(3) . . ?
C33 C28 B1 122.4(3) . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 C34 115.3(3) . . ?
C28 C29 C34 124.6(3) . . ?
C31 C30 C29 123.0(4) . . ?
C31 C30 H30A 118.5 . . ?
C29 C30 H30A 118.5 . . ?
C30 C31 C32 116.9(4) . . ?
C30 C31 C36 120.9(4) . . ?
C32 C31 C36 122.2(4) . . ?
C31 C32 C33 122.3(4) . . ?
C31 C32 H32A 118.8 . . ?
C33 C32 H32A 118.8 . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 C35 115.9(4) . . ?
C28 C33 C35 123.3(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        27.17

_diffrn_measured_fraction_theta_full 0.987

_refine_diff_density_max         0.261

_refine_diff_density_min         -0.279

_refine_diff_density_rms         0.063

loop_

_platon_squeeze_void_nr

_platon_squeeze_void_average_x

_platon_squeeze_void_average_y

_platon_squeeze_void_average_z

_platon_squeeze_void_volume

_platon_squeeze_void_count_electrons

1 0.500 0.009 0.250 309.8 24.4
2 1.000 -0.034 0.250 309.8 24.4
3 0.500 -0.043 0.750 309.8 24.5
4 1.000 -0.007 0.750 309.8 24.5

_platon_squeeze_details          
;Disordered toluene solvent molecules (two per unit cell) are removed.

;