 
data_mht13pt1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic         
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C19 H18 B F2 N3 O2' 
_chemical_formula_weight          369.17 
 
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' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C 1 2/c 1'
_symmetry_space_group_name_Hall         '-C 2yc'
_symmetry_Int_Tables_number             15
 
 
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                    30.367(3) 
_cell_length_b                    11.8122(9) 
_cell_length_c                    19.5189(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.413(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      6957.6(10) 
_cell_formula_units_Z             16 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     1728  
_cell_measurement_theta_min       2.7
_cell_measurement_theta_max       32.0
 
_exptl_crystal_description        prism
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.393
_exptl_crystal_size_mid           0.210
_exptl_crystal_size_min           0.152
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.410 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3072 
_exptl_absorpt_coefficient_mu     0.107 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.975  
_exptl_absorpt_correction_T_max   0.987 
_exptl_absorpt_process_details    
 
;
 SADABS (Sheldrick, 1996)
;
 
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   mirror 
_diffrn_measurement_device_type   'APEXII-FR591'
_diffrn_measurement_method        ω+φ
_diffrn_reflns_number             72547 
_diffrn_reflns_av_R_equivalents   0.0461 
_diffrn_reflns_av_sigmaI/netI     0.0259 
_diffrn_reflns_limit_h_min        -42 
_diffrn_reflns_limit_h_max        43 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          1.85 
_diffrn_reflns_theta_max          30.53 
_reflns_number_total              10615 
_reflns_number_gt                 8880 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'APEX (Bruker-AXS,2012)'
_computing_cell_refinement        'SAINT (Bruker-AXS,2012)'
_computing_data_reduction         'SAINT and XPREP (Bruker-AXS,2012)'
_computing_structure_solution     'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     
;
  xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
  ORTEPII  (Johnson,C.K., 1976). 
  WinGX (Farrugia, 1999)
  shelXle (Hübschle,C.B., et al., 2011) 
;
_computing_publication_material   ?
 
 
_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)+(0.07P)²+0.8P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10615 
_refine_ls_number_parameters      495 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0551 
_refine_ls_R_factor_gt            0.0415 
_refine_ls_wR_factor_ref          0.1487 
_refine_ls_wR_factor_gt           0.1284 
_refine_ls_goodness_of_fit_ref    1.464 
_refine_ls_restrained_S_all       1.464 
_refine_ls_shift/su_max           0.004 
_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 
F1_1 F 0.33645(2) 0.70399(6) 0.40009(4) 0.02473(15) Uani 1 1 d . . . 
F2_1 F 0.30017(2) 0.66451(6) 0.49291(4) 0.02822(17) Uani 1 1 d . . . 
O1_1 O 0.16400(4) 1.40286(8) 0.26526(6) 0.0408(3) Uani 1 1 d . . . 
O2_1 O 0.11368(3) 1.35206(9) 0.32971(6) 0.0393(2) Uani 1 1 d . . . 
N1_1 N 0.31032(3) 0.86127(8) 0.46310(5) 0.01878(18) Uani 1 1 d . . . 
N2_1 N 0.25797(3) 0.73747(8) 0.39005(5) 0.01765(17) Uani 1 1 d . . . 
N3_1 N 0.14872(4) 1.33656(9) 0.30518(6) 0.0285(2) Uani 1 1 d . . . 
C1_1 C 0.34285(4) 0.89818(10) 0.51086(6) 0.0231(2) Uani 1 1 d . . . 
C2_1 C 0.34104(4) 1.01696(10) 0.51439(6) 0.0252(2) Uani 1 1 d . . . 
H2_1 H 0.3603 1.0635 0.5439 0.030 Uiso 1 1 calc R . . 
C3_1 C 0.30646(4) 1.05496(10) 0.46763(6) 0.0216(2) Uani 1 1 d . . . 
C4_1 C 0.28663(3) 0.95578(9) 0.43535(5) 0.0180(2) Uani 1 1 d . . . 
C5_1 C 0.24942(3) 0.94118(9) 0.38728(5) 0.01617(19) Uani 1 1 d . . . 
C6_1 C 0.23502(3) 0.83371(9) 0.36444(5) 0.01658(19) Uani 1 1 d . . . 
C7_1 C 0.19784(3) 0.79753(9) 0.31817(5) 0.0190(2) Uani 1 1 d . . . 
C8_1 C 0.19928(4) 0.67991(9) 0.31822(6) 0.0217(2) Uani 1 1 d . . . 
H8_1 H 0.1786 0.6313 0.2927 0.026 Uiso 1 1 calc R . . 
C9_1 C 0.23658(4) 0.64523(9) 0.36246(6) 0.0204(2) Uani 1 1 d . . . 
C10_1 C 0.22264(3) 1.04265(9) 0.36338(5) 0.01712(19) Uani 1 1 d . . . 
C11_1 C 0.23556(4) 1.11188(10) 0.31153(6) 0.0234(2) Uani 1 1 d . . . 
H11_1 H 0.2610 1.0931 0.2896 0.028 Uiso 1 1 calc R . . 
C12_1 C 0.21119(4) 1.20880(10) 0.29169(6) 0.0255(2) Uani 1 1 d . . . 
H12_1 H 0.2196 1.2567 0.2563 0.031 Uiso 1 1 calc R . . 
C13_1 C 0.17436(4) 1.23340(9) 0.32493(6) 0.0215(2) Uani 1 1 d . . . 
C14_1 C 0.16023(4) 1.16496(9) 0.37575(6) 0.0215(2) Uani 1 1 d . . . 
H14_1 H 0.1344 1.1833 0.3969 0.026 Uiso 1 1 calc R . . 
C15_1 C 0.18494(4) 1.06852(9) 0.39503(6) 0.0197(2) Uani 1 1 d . . . 
H15_1 H 0.1761 1.0202 0.4299 0.024 Uiso 1 1 calc R . . 
C16_1 C 0.37517(4) 0.82167(12) 0.55112(7) 0.0299(3) Uani 1 1 d . . . 
H16A_1 H 0.3916 0.8643 0.5888 0.045 Uiso 1 1 calc R . . 
H16B_1 H 0.3959 0.7913 0.5208 0.045 Uiso 1 1 calc R . . 
H16C_1 H 0.3592 0.7591 0.5703 0.045 Uiso 1 1 calc R . . 
C17_1 C 0.29470(4) 1.17678(10) 0.45465(7) 0.0297(3) Uani 1 1 d . . . 
H17A_1 H 0.2629 1.1874 0.4570 0.045 Uiso 1 1 calc R . . 
H17B_1 H 0.3020 1.1986 0.4088 0.045 Uiso 1 1 calc R . . 
H17C_1 H 0.3115 1.2240 0.4897 0.045 Uiso 1 1 calc R . . 
C18_1 C 0.16308(4) 0.86668(10) 0.27679(7) 0.0263(2) Uani 1 1 d . . . 
H18A_1 H 0.1426 0.8979 0.3074 0.040 Uiso 1 1 calc R . . 
H18B_1 H 0.1466 0.8187 0.2418 0.040 Uiso 1 1 calc R . . 
H18C_1 H 0.1772 0.9287 0.2541 0.040 Uiso 1 1 calc R . . 
C19_1 C 0.25251(4) 0.52724(10) 0.37723(7) 0.0284(3) Uani 1 1 d . . . 
H19A_1 H 0.2493 0.5083 0.4253 0.043 Uiso 1 1 calc R . . 
H19B_1 H 0.2838 0.5215 0.3695 0.043 Uiso 1 1 calc R . . 
H19C_1 H 0.2349 0.4745 0.3466 0.043 Uiso 1 1 calc R . . 
B1_1 B 0.30217(4) 0.73774(10) 0.43783(6) 0.0188(2) Uani 1 1 d . . . 
F1_2 F -0.09076(2) -0.05923(6) 0.10088(4) 0.02408(15) Uani 1 1 d . . . 
F2_2 F -0.05036(2) -0.11194(6) 0.01498(4) 0.02625(16) Uani 1 1 d . . . 
O1_2 O 0.08612(4) 0.63382(8) 0.23043(6) 0.0392(2) Uani 1 1 d . . . 
O2_2 O 0.13503(3) 0.58683(8) 0.16301(5) 0.0295(2) Uani 1 1 d . . . 
N1_2 N -0.06127(3) 0.08743(7) 0.03328(5) 0.01679(17) Uani 1 1 d . . . 
N2_2 N -0.01211(3) -0.02616(7) 0.11703(5) 0.01797(18) Uani 1 1 d . . . 
N3_2 N 0.10043(3) 0.57039(8) 0.18827(5) 0.0226(2) Uani 1 1 d . . . 
C1_2 C -0.09113(4) 0.11595(9) -0.02038(6) 0.0204(2) Uani 1 1 d . . . 
C2_2 C -0.08712(4) 0.23206(10) -0.03394(6) 0.0243(2) Uani 1 1 d . . . 
H2_2 H -0.1045 0.2734 -0.0689 0.029 Uiso 1 1 calc R . . 
C3_2 C -0.05349(4) 0.27601(9) 0.01229(6) 0.0213(2) Uani 1 1 d . . . 
C4_2 C -0.03699(3) 0.18426(8) 0.05534(5) 0.01663(19) Uani 1 1 d . . . 
C5_2 C -0.00170(3) 0.17633(8) 0.10778(5) 0.01502(18) Uani 1 1 d . . . 
C6_2 C 0.01061(3) 0.07299(8) 0.13899(5) 0.01653(19) Uani 1 1 d . . . 
C7_2 C 0.04471(4) 0.04242(9) 0.19259(6) 0.0204(2) Uani 1 1 d . . . 
C8_2 C 0.04216(4) -0.07390(10) 0.19951(7) 0.0247(2) Uani 1 1 d . . . 
H8_2 H 0.0611 -0.1191 0.2305 0.030 Uiso 1 1 calc R . . 
C9_2 C 0.00685(4) -0.11398(9) 0.15296(6) 0.0222(2) Uani 1 1 d . . . 
C10_2 C 0.02470(3) 0.27964(8) 0.12835(5) 0.01555(19) Uani 1 1 d . . . 
C11_2 C 0.00639(4) 0.36655(9) 0.16434(6) 0.0193(2) Uani 1 1 d . . . 
H11_2 H -0.0231 0.3604 0.1756 0.023 Uiso 1 1 calc R . . 
C12_2 C 0.03134(4) 0.46209(9) 0.18369(6) 0.0214(2) Uani 1 1 d . . . 
H12_2 H 0.0191 0.5217 0.2083 0.026 Uiso 1 1 calc R . . 
C13_2 C 0.07417(3) 0.46916(8) 0.16669(5) 0.01723(19) Uani 1 1 d . . . 
C14_2 C 0.09322(3) 0.38509(9) 0.13036(6) 0.0186(2) Uani 1 1 d . . . 
H14_2 H 0.1227 0.3923 0.1189 0.022 Uiso 1 1 calc R . . 
C15_2 C 0.06793(3) 0.28963(9) 0.11113(5) 0.0181(2) Uani 1 1 d . . . 
H15_2 H 0.0802 0.2308 0.0861 0.022 Uiso 1 1 calc R . . 
C16_2 C -0.12196(4) 0.03390(10) -0.05850(6) 0.0272(2) Uani 1 1 d . . . 
H16A_2 H -0.1466 0.0750 -0.0841 0.041 Uiso 1 1 calc R . . 
H16B_2 H -0.1336 -0.0180 -0.0257 0.041 Uiso 1 1 calc R . . 
H16C_2 H -0.1060 -0.0094 -0.0908 0.041 Uiso 1 1 calc R . . 
C17_2 C -0.03811(5) 0.39628(11) 0.01185(7) 0.0331(3) Uani 1 1 d . . . 
H17A_2 H -0.0058 0.3981 0.0131 0.050 Uiso 1 1 calc R . . 
H17B_2 H -0.0470 0.4357 0.0523 0.050 Uiso 1 1 calc R . . 
H17C_2 H -0.0515 0.4338 -0.0302 0.050 Uiso 1 1 calc R . . 
C18_2 C 0.07701(4) 0.11585(11) 0.23603(7) 0.0278(3) Uani 1 1 d . . . 
H18A_2 H 0.1019 0.1345 0.2102 0.042 Uiso 1 1 calc R . . 
H18B_2 H 0.0880 0.0753 0.2783 0.042 Uiso 1 1 calc R . . 
H18C_2 H 0.0622 0.1857 0.2479 0.042 Uiso 1 1 calc R . . 
C19_2 C -0.00955(5) -0.23265(10) 0.14412(8) 0.0317(3) Uani 1 1 d . . . 
H19A_2 H -0.0088 -0.2561 0.0961 0.048 Uiso 1 1 calc R . . 
H19B_2 H -0.0400 -0.2369 0.1560 0.048 Uiso 1 1 calc R . . 
H19C_2 H 0.0094 -0.2829 0.1745 0.048 Uiso 1 1 calc R . . 
B1_2 B -0.05456(4) -0.03124(10) 0.06560(6) 0.0169(2) 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 
F1_1 B1_1 1.3986(13) . ? 
F2_1 B1_1 1.3865(13) . ? 
O1_1 N3_1 1.2315(15) . ? 
O2_1 N3_1 1.2283(16) . ? 
N1_1 C1_1 1.3525(14) . ? 
N1_1 C4_1 1.4036(13) . ? 
N1_1 B1_1 1.5512(15) . ? 
N2_1 C9_1 1.3493(14) . ? 
N2_1 C6_1 1.3964(13) . ? 
N2_1 B1_1 1.5467(15) . ? 
N3_1 C13_1 1.4740(14) . ? 
C1_1 C2_1 1.4061(17) . ? 
C1_1 C16_1 1.4917(16) . ? 
C2_1 C3_1 1.3870(16) . ? 
C3_1 C4_1 1.4308(15) . ? 
C3_1 C17_1 1.4973(17) . ? 
C4_1 C5_1 1.3966(14) . ? 
C5_1 C6_1 1.3993(14) . ? 
C5_1 C10_1 1.4936(14) . ? 
C6_1 C7_1 1.4301(14) . ? 
C7_1 C8_1 1.3901(15) . ? 
C7_1 C18_1 1.4977(15) . ? 
C8_1 C9_1 1.4064(16) . ? 
C9_1 C19_1 1.4927(15) . ? 
C10_1 C11_1 1.3912(15) . ? 
C10_1 C15_1 1.3941(15) . ? 
C11_1 C12_1 1.3944(16) . ? 
C12_1 C13_1 1.3852(17) . ? 
C13_1 C14_1 1.3845(16) . ? 
C14_1 C15_1 1.3926(15) . ? 
F1_2 B1_2 1.4004(13) . ? 
F2_2 B1_2 1.3892(13) . ? 
O1_2 N3_2 1.2275(14) . ? 
O2_2 N3_2 1.2250(13) . ? 
N1_2 C1_2 1.3492(13) . ? 
N1_2 C4_2 1.4022(13) . ? 
N1_2 B1_2 1.5413(15) . ? 
N2_2 C9_2 1.3451(14) . ? 
N2_2 C6_2 1.4019(13) . ? 
N2_2 B1_2 1.5440(14) . ? 
N3_2 C13_2 1.4724(13) . ? 
C1_2 C2_2 1.4046(15) . ? 
C1_2 C16_2 1.4879(15) . ? 
C2_2 C3_2 1.3857(15) . ? 
C3_2 C4_2 1.4275(14) . ? 
C3_2 C17_2 1.4958(16) . ? 
C4_2 C5_2 1.3999(14) . ? 
C5_2 C6_2 1.3964(14) . ? 
C5_2 C10_2 1.4904(13) . ? 
C6_2 C7_2 1.4336(14) . ? 
C7_2 C8_2 1.3837(15) . ? 
C7_2 C18_2 1.4992(16) . ? 
C8_2 C9_2 1.4078(16) . ? 
C9_2 C19_2 1.4912(16) . ? 
C10_2 C11_2 1.3941(14) . ? 
C10_2 C15_2 1.3961(14) . ? 
C11_2 C12_2 1.3879(14) . ? 
C12_2 C13_2 1.3802(15) . ? 
C13_2 C14_2 1.3839(14) . ? 
C14_2 C15_2 1.3920(14) . ? 
 
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_1 N1_1 C4_1 108.24(9) . . ? 
C1_1 N1_1 B1_1 126.91(9) . . ? 
C4_1 N1_1 B1_1 124.66(9) . . ? 
C9_1 N2_1 C6_1 108.41(9) . . ? 
C9_1 N2_1 B1_1 126.08(9) . . ? 
C6_1 N2_1 B1_1 125.38(9) . . ? 
O2_1 N3_1 O1_1 123.77(11) . . ? 
O2_1 N3_1 C13_1 118.46(11) . . ? 
O1_1 N3_1 C13_1 117.77(11) . . ? 
N1_1 C1_1 C2_1 109.02(10) . . ? 
N1_1 C1_1 C16_1 123.69(11) . . ? 
C2_1 C1_1 C16_1 127.28(11) . . ? 
C3_1 C2_1 C1_1 108.76(10) . . ? 
C2_1 C3_1 C4_1 105.98(10) . . ? 
C2_1 C3_1 C17_1 124.82(11) . . ? 
C4_1 C3_1 C17_1 129.18(10) . . ? 
C5_1 C4_1 N1_1 120.16(9) . . ? 
C5_1 C4_1 C3_1 131.76(10) . . ? 
N1_1 C4_1 C3_1 108.00(9) . . ? 
C4_1 C5_1 C6_1 121.78(10) . . ? 
C4_1 C5_1 C10_1 118.84(9) . . ? 
C6_1 C5_1 C10_1 119.25(9) . . ? 
N2_1 C6_1 C5_1 119.93(9) . . ? 
N2_1 C6_1 C7_1 108.06(9) . . ? 
C5_1 C6_1 C7_1 131.98(10) . . ? 
C8_1 C7_1 C6_1 105.99(9) . . ? 
C8_1 C7_1 C18_1 124.46(10) . . ? 
C6_1 C7_1 C18_1 129.55(10) . . ? 
C7_1 C8_1 C9_1 108.35(10) . . ? 
N2_1 C9_1 C8_1 109.18(10) . . ? 
N2_1 C9_1 C19_1 123.08(10) . . ? 
C8_1 C9_1 C19_1 127.72(10) . . ? 
C11_1 C10_1 C15_1 120.38(10) . . ? 
C11_1 C10_1 C5_1 120.72(10) . . ? 
C15_1 C10_1 C5_1 118.88(9) . . ? 
C10_1 C11_1 C12_1 120.05(11) . . ? 
C13_1 C12_1 C11_1 118.24(10) . . ? 
C14_1 C13_1 C12_1 122.98(10) . . ? 
C14_1 C13_1 N3_1 118.24(11) . . ? 
C12_1 C13_1 N3_1 118.78(10) . . ? 
C13_1 C14_1 C15_1 118.06(10) . . ? 
C14_1 C15_1 C10_1 120.26(10) . . ? 
F2_1 B1_1 F1_1 109.28(9) . . ? 
F2_1 B1_1 N2_1 110.85(9) . . ? 
F1_1 B1_1 N2_1 109.19(9) . . ? 
F2_1 B1_1 N1_1 111.07(9) . . ? 
F1_1 B1_1 N1_1 109.51(9) . . ? 
N2_1 B1_1 N1_1 106.89(8) . . ? 
C1_2 N1_2 C4_2 108.62(9) . . ? 
C1_2 N1_2 B1_2 126.26(9) . . ? 
C4_2 N1_2 B1_2 125.11(8) . . ? 
C9_2 N2_2 C6_2 108.51(9) . . ? 
C9_2 N2_2 B1_2 125.92(9) . . ? 
C6_2 N2_2 B1_2 125.30(9) . . ? 
O2_2 N3_2 O1_2 123.83(10) . . ? 
O2_2 N3_2 C13_2 118.35(10) . . ? 
O1_2 N3_2 C13_2 117.82(10) . . ? 
N1_2 C1_2 C2_2 108.97(9) . . ? 
N1_2 C1_2 C16_2 123.80(10) . . ? 
C2_2 C1_2 C16_2 127.21(10) . . ? 
C3_2 C2_2 C1_2 108.43(10) . . ? 
C2_2 C3_2 C4_2 106.47(9) . . ? 
C2_2 C3_2 C17_2 124.05(10) . . ? 
C4_2 C3_2 C17_2 129.43(10) . . ? 
C5_2 C4_2 N1_2 120.21(9) . . ? 
C5_2 C4_2 C3_2 132.14(9) . . ? 
N1_2 C4_2 C3_2 107.49(9) . . ? 
C6_2 C5_2 C4_2 121.55(9) . . ? 
C6_2 C5_2 C10_2 119.24(9) . . ? 
C4_2 C5_2 C10_2 119.14(9) . . ? 
C5_2 C6_2 N2_2 119.88(9) . . ? 
C5_2 C6_2 C7_2 132.45(9) . . ? 
N2_2 C6_2 C7_2 107.66(9) . . ? 
C8_2 C7_2 C6_2 106.12(10) . . ? 
C8_2 C7_2 C18_2 124.02(10) . . ? 
C6_2 C7_2 C18_2 129.84(10) . . ? 
C7_2 C8_2 C9_2 108.53(10) . . ? 
N2_2 C9_2 C8_2 109.15(10) . . ? 
N2_2 C9_2 C19_2 123.14(11) . . ? 
C8_2 C9_2 C19_2 127.68(11) . . ? 
C11_2 C10_2 C15_2 119.84(9) . . ? 
C11_2 C10_2 C5_2 120.40(9) . . ? 
C15_2 C10_2 C5_2 119.75(9) . . ? 
C12_2 C11_2 C10_2 119.98(10) . . ? 
C13_2 C12_2 C11_2 118.96(10) . . ? 
C12_2 C13_2 C14_2 122.60(9) . . ? 
C12_2 C13_2 N3_2 118.36(9) . . ? 
C14_2 C13_2 N3_2 119.04(9) . . ? 
C13_2 C14_2 C15_2 118.02(10) . . ? 
C14_2 C15_2 C10_2 120.59(9) . . ? 
F2_2 B1_2 F1_2 109.10(9) . . ? 
F2_2 B1_2 N1_2 110.57(9) . . ? 
F1_2 B1_2 N1_2 109.92(9) . . ? 
F2_2 B1_2 N2_2 110.66(9) . . ? 
F1_2 B1_2 N2_2 109.50(9) . . ? 
N1_2 B1_2 N2_2 107.06(8) . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              30.53 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.573 
_refine_diff_density_min   -0.533 
_refine_diff_density_rms    0.156 
