data_2006src1540
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. M. A. Beckett
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C19 H18 B N O'
_chemical_formula_weight          287.15
 
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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/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                    14.2194(3)
_cell_length_b                    10.2937(2)
_cell_length_c                    20.6731(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.2720(10)
_cell_angle_gamma                 90.00
_cell_volume                      3013.13(11)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7186
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Blade
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.38
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.266
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1216
_exptl_absorpt_coefficient_mu     0.077
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9715
_exptl_absorpt_correction_T_max   0.9939
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details
;
SADABS was used to perform the Absorption correction
Parameter refinement on 27449 reflections reduced R(int) from 0.1047 to 0.0450
Ratio of minimum to maximum apparent transmission: 0.884107
The given Tmin and Tmax were generated using the SHELX SIZE command
;


_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             30176
_diffrn_reflns_av_R_equivalents   0.0437
_diffrn_reflns_av_sigmaI/netI     0.0393
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          3.34
_diffrn_reflns_theta_max          27.48
_reflns_number_total              6886
_reflns_number_gt                 5640
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WinGX (Farrugia, 1999)'
 
_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)+(0.0100P)²+2.4921P] where P=(Fo²+2Fc²)/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      SHELXL
_refine_ls_extinction_coef        0.0023(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6886
_refine_ls_number_parameters      398
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0678
_refine_ls_R_factor_gt            0.0518
_refine_ls_wR_factor_ref          0.1113
_refine_ls_wR_factor_gt           0.1016
_refine_ls_goodness_of_fit_ref    1.097
_refine_ls_restrained_S_all       1.097
_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
C1 C 0.49252(12) 0.63003(16) 0.14247(8) 0.0248(3) Uani 1 1 d . . .
H1A H 0.4760 0.6426 0.1875 0.030 Uiso 1 1 calc R . .
H1B H 0.4705 0.7070 0.1166 0.030 Uiso 1 1 calc R . .
C2 C 0.59862(12) 0.61623(17) 0.14217(9) 0.0300(4) Uani 1 1 d . . .
H2A H 0.6150 0.6139 0.0967 0.036 Uiso 1 1 calc R . .
H2B H 0.6297 0.6931 0.1635 0.036 Uiso 1 1 calc R . .
C3 C 0.63555(11) 0.49595(16) 0.17649(8) 0.0228(3) Uani 1 1 d . . .
C4 C 0.72895(12) 0.48657(19) 0.20309(9) 0.0305(4) Uani 1 1 d . . .
H4 H 0.7705 0.5580 0.1998 0.037 Uiso 1 1 calc R . .
C5 C 0.76161(12) 0.3747(2) 0.23408(9) 0.0314(4) Uani 1 1 d . . .
H5 H 0.8252 0.3686 0.2524 0.038 Uiso 1 1 calc R . .
C6 C 0.70024(12) 0.27141(18) 0.23807(8) 0.0265(4) Uani 1 1 d . . .
H6 H 0.7209 0.1928 0.2588 0.032 Uiso 1 1 calc R . .
C7 C 0.60856(11) 0.28516(16) 0.21129(7) 0.0217(3) Uani 1 1 d . . .
H7 H 0.5663 0.2143 0.2140 0.026 Uiso 1 1 calc R . .
C8 C 0.40691(11) 0.41237(15) 0.22263(8) 0.0198(3) Uani 1 1 d . . .
C9 C 0.30858(11) 0.39336(17) 0.21782(8) 0.0243(3) Uani 1 1 d . . .
H9 H 0.2769 0.3717 0.1768 0.029 Uiso 1 1 calc R . .
C10 C 0.25616(12) 0.40523(17) 0.27102(8) 0.0272(4) Uani 1 1 d . . .
H10 H 0.1902 0.3886 0.2662 0.033 Uiso 1 1 calc R . .
C11 C 0.29968(12) 0.44116(16) 0.33112(8) 0.0255(4) Uani 1 1 d . . .
H11 H 0.2638 0.4506 0.3674 0.031 Uiso 1 1 calc R . .
C12 C 0.39620(12) 0.46309(16) 0.33749(8) 0.0234(3) Uani 1 1 d . . .
H12 H 0.4268 0.4895 0.3781 0.028 Uiso 1 1 calc R . .
C13 C 0.44856(11) 0.44631(15) 0.28411(7) 0.0206(3) Uani 1 1 d . . .
H13 H 0.5150 0.4585 0.2899 0.025 Uiso 1 1 calc R . .
C14 C 0.43514(10) 0.27553(16) 0.11277(7) 0.0193(3) Uani 1 1 d . . .
C15 C 0.39287(11) 0.16347(16) 0.13513(8) 0.0213(3) Uani 1 1 d . . .
H15 H 0.3771 0.1608 0.1788 0.026 Uiso 1 1 calc R . .
C16 C 0.37326(11) 0.05577(16) 0.09545(8) 0.0235(3) Uani 1 1 d . . .
H16 H 0.3449 -0.0191 0.1122 0.028 Uiso 1 1 calc R . .
C17 C 0.39504(12) 0.05772(17) 0.03162(8) 0.0260(4) Uani 1 1 d . . .
H17 H 0.3816 -0.0154 0.0043 0.031 Uiso 1 1 calc R . .
C18 C 0.43673(12) 0.16744(18) 0.00794(8) 0.0269(4) Uani 1 1 d . . .
H18 H 0.4518 0.1696 -0.0359 0.032 Uiso 1 1 calc R . .
C19 C 0.45656(11) 0.27427(16) 0.04788(8) 0.0227(3) Uani 1 1 d . . .
H19 H 0.4854 0.3485 0.0308 0.027 Uiso 1 1 calc R . .
B1 B 0.46118(12) 0.40299(18) 0.15668(8) 0.0188(3) Uani 1 1 d . . .
N1 N 0.57618(9) 0.39476(13) 0.18137(6) 0.0188(3) Uani 1 1 d . . .
O1 O 0.44779(8) 0.51708(11) 0.11572(5) 0.0222(2) Uani 1 1 d . . .
C21 C -0.09036(12) 0.03906(17) 0.36901(8) 0.0261(4) Uani 1 1 d . . .
H21A H -0.1223 -0.0165 0.3346 0.031 Uiso 1 1 calc R . .
H21B H -0.1227 0.0272 0.4090 0.031 Uiso 1 1 calc R . .
C22 C 0.01199(12) -0.00104(17) 0.38160(9) 0.0286(4) Uani 1 1 d . . .
H22A H 0.0150 -0.0881 0.4020 0.034 Uiso 1 1 calc R . .
H22B H 0.0398 -0.0078 0.3396 0.034 Uiso 1 1 calc R . .
C23 C 0.07005(11) 0.09208(17) 0.42479(8) 0.0227(3) Uani 1 1 d . . .
C24 C 0.15748(12) 0.05363(18) 0.45412(8) 0.0276(4) Uani 1 1 d . . .
H24 H 0.1789 -0.0327 0.4486 0.033 Uiso 1 1 calc R . .
C25 C 0.21312(12) 0.1399(2) 0.49115(9) 0.0310(4) Uani 1 1 d . . .
H25 H 0.2725 0.1135 0.5119 0.037 Uiso 1 1 calc R . .
C26 C 0.18128(12) 0.26572(19) 0.49776(9) 0.0304(4) Uani 1 1 d . . .
H26 H 0.2190 0.3279 0.5222 0.037 Uiso 1 1 calc R . .
C27 C 0.09393(11) 0.29926(18) 0.46834(8) 0.0258(4) Uani 1 1 d . . .
H27 H 0.0719 0.3855 0.4732 0.031 Uiso 1 1 calc R . .
C28 C -0.13925(11) 0.25901(16) 0.45958(8) 0.0221(3) Uani 1 1 d . . .
C29 C -0.11681(12) 0.30262(16) 0.52334(8) 0.0243(3) Uani 1 1 d . . .
H29 H -0.0543 0.3314 0.5359 0.029 Uiso 1 1 calc R . .
C30 C -0.18306(12) 0.30513(17) 0.56899(8) 0.0269(4) Uani 1 1 d . . .
H30 H -0.1655 0.3362 0.6117 0.032 Uiso 1 1 calc R . .
C31 C -0.27443(12) 0.26240(18) 0.55220(8) 0.0276(4) Uani 1 1 d . . .
H31 H -0.3197 0.2634 0.5833 0.033 Uiso 1 1 calc R . .
C32 C -0.29917(12) 0.21823(18) 0.48961(8) 0.0274(4) Uani 1 1 d . . .
H32 H -0.3615 0.1883 0.4777 0.033 Uiso 1 1 calc R . .
C33 C -0.23278(11) 0.21775(18) 0.44428(8) 0.0256(4) Uani 1 1 d . . .
H33 H -0.2513 0.1885 0.4014 0.031 Uiso 1 1 calc R . .
C34 C -0.05722(11) 0.40458(17) 0.37066(8) 0.0222(3) Uani 1 1 d . . .
C35 C -0.11903(12) 0.50608(18) 0.38053(8) 0.0269(4) Uani 1 1 d . . .
H35 H -0.1665 0.4932 0.4094 0.032 Uiso 1 1 calc R . .
C36 C -0.11381(13) 0.62562(19) 0.34967(9) 0.0323(4) Uani 1 1 d . . .
H36 H -0.1578 0.6922 0.3571 0.039 Uiso 1 1 calc R . .
C37 C -0.04445(13) 0.64733(18) 0.30824(9) 0.0311(4) Uani 1 1 d . . .
H37 H -0.0404 0.7289 0.2871 0.037 Uiso 1 1 calc R . .
C38 C 0.01905(13) 0.54928(19) 0.29774(8) 0.0299(4) Uani 1 1 d . . .
H38 H 0.0673 0.5636 0.2697 0.036 Uiso 1 1 calc R . .
C39 C 0.01216(12) 0.43015(18) 0.32824(8) 0.0276(4) Uani 1 1 d . . .
H39 H 0.0559 0.3636 0.3202 0.033 Uiso 1 1 calc R . .
B21 B -0.06859(12) 0.26166(19) 0.40169(9) 0.0216(4) Uani 1 1 d . . .
N21 N 0.03823(9) 0.21434(13) 0.43284(6) 0.0208(3) Uani 1 1 d . . .
O21 O -0.09633(8) 0.17084(11) 0.34943(5) 0.0230(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
C1 O1 1.4133(19) . ?
C1 C2 1.516(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.498(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.350(2) . ?
C3 C4 1.393(2) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(2) . ?
C6 H6 0.9500 . ?
C7 N1 1.347(2) . ?
C7 H7 0.9500 . ?
C8 C13 1.396(2) . ?
C8 C9 1.406(2) . ?
C8 B1 1.630(2) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(2) . ?
C14 C19 1.403(2) . ?
C14 B1 1.619(2) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
B1 O1 1.450(2) . ?
B1 N1 1.670(2) . ?
C21 O21 1.416(2) . ?
C21 C22 1.512(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.504(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N21 1.353(2) . ?
C23 C24 1.390(2) . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(2) . ?
C26 H26 0.9500 . ?
C27 N21 1.350(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(2) . ?
C28 C33 1.404(2) . ?
C28 B21 1.632(2) . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(2) . ?
C34 C39 1.404(2) . ?
C34 B21 1.619(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
B21 O21 1.455(2) . ?
B21 N21 1.667(2) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 C1 C2 109.48(13) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 112.41(14) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 119.79(16) . . ?
N1 C3 C2 118.60(14) . . ?
C4 C3 C2 121.61(16) . . ?
C5 C4 C3 120.65(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.87(16) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 118.48(16) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 C6 122.82(16) . . ?
N1 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C13 C8 C9 115.79(14) . . ?
C13 C8 B1 125.62(14) . . ?
C9 C8 B1 118.46(14) . . ?
C10 C9 C8 122.27(16) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 120.34(16) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.04(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 119.99(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 122.51(15) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C19 116.49(15) . . ?
C15 C14 B1 124.48(14) . . ?
C19 C14 B1 119.03(14) . . ?
C16 C15 C14 122.07(15) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 120.03(16) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.31(16) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.37(16) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 121.73(16) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
O1 B1 C14 108.54(13) . . ?
O1 B1 C8 113.18(13) . . ?
C14 B1 C8 114.56(13) . . ?
O1 B1 N1 106.97(12) . . ?
C14 B1 N1 107.30(12) . . ?
C8 B1 N1 105.83(12) . . ?
C7 N1 C3 119.38(14) . . ?
C7 N1 B1 117.81(13) . . ?
C3 N1 B1 122.64(13) . . ?
C1 O1 B1 114.06(12) . . ?
O21 C21 C22 110.01(14) . . ?
O21 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O21 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 113.28(14) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N21 C23 C24 120.47(15) . . ?
N21 C23 C22 119.63(14) . . ?
C24 C23 C22 119.85(16) . . ?
C25 C24 C23 120.34(17) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.89(16) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 118.80(16) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N21 C27 C26 122.58(17) . . ?
N21 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C29 C28 C33 115.98(15) . . ?
C29 C28 B21 125.60(14) . . ?
C33 C28 B21 118.29(14) . . ?
C30 C29 C28 122.22(16) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C30 C29 120.07(16) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.34(15) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.05(16) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 122.33(16) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
C35 C34 C39 116.12(16) . . ?
C35 C34 B21 122.44(14) . . ?
C39 C34 B21 121.29(15) . . ?
C36 C35 C34 122.38(16) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 119.88(17) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 119.46(17) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 119.94(16) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 122.20(16) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
O21 B21 C34 108.64(13) . . ?
O21 B21 C28 112.99(14) . . ?
C34 B21 C28 113.35(14) . . ?
O21 B21 N21 105.91(13) . . ?
C34 B21 N21 107.33(13) . . ?
C28 B21 N21 108.21(13) . . ?
C27 N21 C23 118.88(14) . . ?
C27 N21 B21 119.27(14) . . ?
C23 N21 B21 121.83(13) . . ?
C21 O21 B21 113.46(13) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.359
_refine_diff_density_min   -0.208
_refine_diff_density_rms    0.048
