# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2012


data_global
_journal_name_full               Phys.Chem.Chem.Phys.(PCCP)
_journal_coden_cambridge         1326
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
A.Benniston
'Dan Bai'
'Jerry Hagon'
'William Clegg'
'Ross Harrington'
'Helge Lemmetyinen'
'Nikolai Tkachenko'
_publ_contact_author_email       a.c.benniston@ncl.ac.uk
_publ_contact_author_name        A.Benniston

data_acb84
_database_code_depnum_ccdc_archive 'CCDC 857285'
#TrackingRef '- pccp_CP-ART-12-2011-023868.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 B F2 N5'
_chemical_formula_sum            'C23 H26 B F2 N5'
_chemical_formula_weight         421.30

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0000 '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'

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

_cell_length_a                   7.4253(4)
_cell_length_b                   18.6837(11)
_cell_length_c                   7.9579(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.325(6)
_cell_angle_gamma                90.00
_cell_volume                     1097.30(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1530
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            5172
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         28.52
_reflns_number_total             2340
_reflns_number_gt                1303
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0565P)^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     SHELXL
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2340
_refine_ls_number_parameters     287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0.001
_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
B B 0.4096(6) 0.7378(3) 0.5691(6) 0.0357(12) Uani 1 1 d . . .
F1 F 0.4354(3) 0.80381(12) 0.6483(3) 0.0501(7) Uani 1 1 d . . .
F2 F 0.2306(3) 0.73266(17) 0.4981(3) 0.0543(8) Uani 1 1 d . . .
N1 N 0.5376(4) 0.72987(18) 0.4297(4) 0.0301(8) Uani 1 1 d . . .
N2 N 0.4571(4) 0.67673(17) 0.6946(4) 0.0321(9) Uani 1 1 d . . .
N3 N 1.2106(5) 0.4062(2) 0.4713(5) 0.0432(10) Uani 1 1 d . . .
N4 N 1.1567(5) 0.3479(2) 0.4105(5) 0.0432(10) Uani 1 1 d . . .
N5 N 1.1260(5) 0.2925(2) 0.3539(5) 0.0505(10) Uani 1 1 d . . .
C1 C 0.5466(6) 0.7749(2) 0.2970(6) 0.0333(10) Uani 1 1 d . . .
C2 C 0.6805(5) 0.7504(2) 0.1977(5) 0.0313(10) Uani 1 1 d . . .
C3 C 0.7545(5) 0.6884(2) 0.2724(5) 0.0299(10) Uani 1 1 d . . .
C4 C 0.6647(5) 0.6753(2) 0.4207(5) 0.0282(10) Uani 1 1 d . . .
C5 C 0.6890(5) 0.6234(2) 0.5445(5) 0.0270(9) Uani 1 1 d . . .
C6 C 0.5883(5) 0.6241(2) 0.6827(5) 0.0309(10) Uani 1 1 d . . .
C7 C 0.5953(5) 0.5799(2) 0.8294(5) 0.0332(10) Uani 1 1 d . . .
C8 C 0.4644(6) 0.6063(2) 0.9269(5) 0.0373(11) Uani 1 1 d . . .
C9 C 0.3828(5) 0.6654(2) 0.8423(5) 0.0345(10) Uani 1 1 d . . .
C10 C 0.4342(6) 0.8400(2) 0.2717(6) 0.0451(12) Uani 1 1 d . . .
H10A H 0.3241 0.8342 0.3278 0.068 Uiso 1 1 calc R . .
H10B H 0.4011 0.8477 0.1504 0.068 Uiso 1 1 calc R . .
H10C H 0.5030 0.8813 0.3199 0.068 Uiso 1 1 calc R . .
C11 C 0.7364(6) 0.7874(2) 0.0466(6) 0.0411(11) Uani 1 1 d . . .
H11A H 0.6336 0.8160 -0.0070 0.049 Uiso 1 1 calc R . .
H11B H 0.7676 0.7512 -0.0363 0.049 Uiso 1 1 calc R . .
C12 C 0.8976(7) 0.8359(3) 0.0913(6) 0.0547(13) Uani 1 1 d . . .
H12A H 0.9354 0.8568 -0.0122 0.082 Uiso 1 1 calc R . .
H12B H 0.9978 0.8081 0.1493 0.082 Uiso 1 1 calc R . .
H12C H 0.8639 0.8743 0.1658 0.082 Uiso 1 1 calc R . .
C13 C 0.8994(6) 0.6454(2) 0.2061(6) 0.0377(11) Uani 1 1 d . . .
H13A H 0.8956 0.6529 0.0839 0.057 Uiso 1 1 calc R . .
H13B H 0.8804 0.5946 0.2290 0.057 Uiso 1 1 calc R . .
H13C H 1.0177 0.6604 0.2617 0.057 Uiso 1 1 calc R . .
C14 C 0.7212(6) 0.5182(2) 0.8789(6) 0.0430(12) Uani 1 1 d . . .
H14A H 0.7102 0.5046 0.9962 0.064 Uiso 1 1 calc R . .
H14B H 0.8463 0.5327 0.8681 0.064 Uiso 1 1 calc R . .
H14C H 0.6888 0.4774 0.8044 0.064 Uiso 1 1 calc R . .
C15 C 0.4148(6) 0.5766(3) 1.0903(5) 0.0445(11) Uani 1 1 d . . .
H15A H 0.3622 0.6152 1.1547 0.053 Uiso 1 1 calc R . .
H15B H 0.5258 0.5592 1.1585 0.053 Uiso 1 1 calc R . .
C16 C 0.2788(8) 0.5151(3) 1.0633(7) 0.0674(16) Uani 1 1 d . . .
H16A H 0.2474 0.4984 1.1731 0.101 Uiso 1 1 calc R . .
H16B H 0.3327 0.4757 1.0047 0.101 Uiso 1 1 calc R . .
H16C H 0.1692 0.5319 0.9948 0.101 Uiso 1 1 calc R . .
C17 C 0.2420(6) 0.7137(3) 0.8989(7) 0.0562(15) Uani 1 1 d . . .
H17A H 0.1316 0.7106 0.8195 0.084 Uiso 1 1 calc R . .
H17B H 0.2868 0.7631 0.9026 0.084 Uiso 1 1 calc R . .
H17C H 0.2149 0.6994 1.0119 0.084 Uiso 1 1 calc R . .
C18 C 0.8233(5) 0.5650(2) 0.5304(5) 0.0278(10) Uani 1 1 d . . .
C19 C 1.0068(5) 0.5771(2) 0.5697(5) 0.0357(10) Uani 1 1 d . . .
H19 H 1.0474 0.6228 0.6099 0.043 Uiso 1 1 calc R . .
C20 C 1.1318(6) 0.5239(2) 0.5516(5) 0.0365(11) Uani 1 1 d . . .
H20 H 1.2575 0.5327 0.5800 0.044 Uiso 1 1 calc R . .
C21 C 1.0717(6) 0.4571(2) 0.4910(6) 0.0339(10) Uani 1 1 d . . .
C22 C 0.8902(5) 0.4438(2) 0.4513(5) 0.0314(10) Uani 1 1 d . . .
H22 H 0.8503 0.3982 0.4099 0.038 Uiso 1 1 calc R . .
C23 C 0.7653(6) 0.4976(2) 0.4723(5) 0.0312(10) Uani 1 1 d . . .
H23 H 0.6394 0.4883 0.4468 0.037 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
B 0.024(2) 0.037(3) 0.047(3) -0.003(3) 0.010(2) -0.002(3)
F1 0.0607(17) 0.0362(14) 0.0578(17) -0.0025(14) 0.0257(14) 0.0119(13)
F2 0.0271(12) 0.0660(17) 0.0704(18) 0.0220(16) 0.0086(12) 0.0018(14)
N1 0.0272(16) 0.0282(18) 0.035(2) 0.0003(18) 0.0031(15) -0.0009(17)
N2 0.0228(17) 0.0328(19) 0.041(2) 0.0010(17) 0.0054(17) 0.0004(17)
N3 0.038(2) 0.041(2) 0.051(2) 0.001(2) 0.0057(18) 0.007(2)
N4 0.036(2) 0.049(3) 0.045(2) 0.013(2) 0.0073(18) 0.020(2)
N5 0.047(2) 0.051(3) 0.054(3) 0.001(2) 0.0064(19) 0.016(2)
C1 0.034(2) 0.026(2) 0.037(2) 0.001(2) -0.006(2) -0.005(2)
C2 0.028(2) 0.031(3) 0.034(2) -0.004(2) 0.0000(19) -0.006(2)
C3 0.026(2) 0.034(2) 0.030(2) -0.002(2) 0.001(2) -0.004(2)
C4 0.028(2) 0.023(2) 0.034(3) -0.003(2) 0.0050(19) -0.006(2)
C5 0.027(2) 0.024(2) 0.029(2) -0.0050(19) 0.0012(19) -0.0025(18)
C6 0.031(2) 0.028(2) 0.035(2) -0.003(2) 0.005(2) -0.005(2)
C7 0.030(2) 0.036(2) 0.033(2) -0.002(2) 0.0017(19) -0.009(2)
C8 0.033(2) 0.042(3) 0.036(3) -0.002(2) 0.003(2) -0.010(2)
C9 0.028(2) 0.040(3) 0.036(3) 0.000(2) 0.005(2) -0.006(2)
C10 0.038(3) 0.043(3) 0.053(3) 0.006(3) -0.002(2) 0.009(2)
C11 0.039(3) 0.046(3) 0.039(3) 0.008(2) 0.010(2) 0.000(2)
C12 0.060(3) 0.057(3) 0.050(3) -0.003(3) 0.018(3) -0.016(3)
C13 0.041(2) 0.039(3) 0.035(2) -0.004(2) 0.013(2) -0.005(2)
C14 0.053(3) 0.042(3) 0.033(3) -0.004(2) -0.003(2) -0.003(2)
C15 0.046(3) 0.053(3) 0.034(3) 0.005(2) 0.005(2) -0.008(3)
C16 0.076(4) 0.083(4) 0.044(3) 0.006(3) 0.015(3) -0.044(4)
C17 0.038(2) 0.073(4) 0.061(3) 0.017(3) 0.023(2) 0.009(3)
C18 0.030(2) 0.026(2) 0.027(2) 0.0006(19) 0.0041(18) -0.001(2)
C19 0.034(2) 0.028(2) 0.044(3) -0.001(2) 0.003(2) 0.002(2)
C20 0.028(2) 0.044(3) 0.038(3) 0.000(2) 0.0025(19) -0.001(2)
C21 0.035(3) 0.030(2) 0.038(2) 0.010(2) 0.010(2) 0.008(2)
C22 0.033(3) 0.027(2) 0.035(2) 0.001(2) 0.010(2) -0.001(2)
C23 0.032(2) 0.032(2) 0.030(2) -0.001(2) 0.0038(18) 0.000(2)

_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
B F1 1.389(6) . ?
B F2 1.389(5) . ?
B N1 1.545(6) . ?
B N2 1.531(6) . ?
N1 C1 1.357(5) . ?
N1 C4 1.397(5) . ?
N2 C6 1.394(5) . ?
N2 C9 1.369(5) . ?
N3 N4 1.239(6) . ?
N3 C21 1.425(5) . ?
N4 N5 1.141(5) . ?
C1 C2 1.413(6) . ?
C1 C10 1.476(5) . ?
C2 C3 1.389(6) . ?
C2 C11 1.484(6) . ?
C3 C4 1.439(6) . ?
C3 C13 1.485(6) . ?
C4 C5 1.380(5) . ?
C5 C6 1.397(6) . ?
C5 C18 1.491(6) . ?
C6 C7 1.426(6) . ?
C7 C8 1.399(6) . ?
C7 C14 1.508(6) . ?
C8 C9 1.396(6) . ?
C8 C15 1.496(6) . ?
C9 C17 1.489(6) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.512(6) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.529(7) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.382(5) . ?
C18 C23 1.393(5) . ?
C19 H19 0.950 . ?
C19 C20 1.378(6) . ?
C20 H20 0.950 . ?
C20 C21 1.393(6) . ?
C21 C22 1.372(6) . ?
C22 H22 0.950 . ?
C22 C23 1.390(5) . ?
C23 H23 0.950 . ?

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
F1 B F2 108.9(4) . . ?
F1 B N1 110.3(4) . . ?
F1 B N2 110.8(4) . . ?
F2 B N1 109.7(4) . . ?
F2 B N2 110.8(4) . . ?
N1 B N2 106.3(4) . . ?
B N1 C1 125.9(4) . . ?
B N1 C4 125.4(3) . . ?
C1 N1 C4 108.7(3) . . ?
B N2 C6 126.4(3) . . ?
B N2 C9 126.1(3) . . ?
C6 N2 C9 107.4(3) . . ?
N4 N3 C21 115.0(4) . . ?
N3 N4 N5 172.7(4) . . ?
N1 C1 C2 109.4(3) . . ?
N1 C1 C10 122.8(4) . . ?
C2 C1 C10 127.7(4) . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 C11 125.4(4) . . ?
C3 C2 C11 127.0(4) . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 C13 124.6(4) . . ?
C4 C3 C13 128.2(4) . . ?
N1 C4 C3 107.2(3) . . ?
N1 C4 C5 120.8(4) . . ?
C3 C4 C5 132.0(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 C18 119.8(3) . . ?
C6 C5 C18 119.1(4) . . ?
N2 C6 C5 119.9(4) . . ?
N2 C6 C7 108.4(3) . . ?
C5 C6 C7 131.6(4) . . ?
C6 C7 C8 106.5(4) . . ?
C6 C7 C14 128.5(4) . . ?
C8 C7 C14 124.9(4) . . ?
C7 C8 C9 107.6(4) . . ?
C7 C8 C15 127.1(4) . . ?
C9 C8 C15 125.2(4) . . ?
N2 C9 C8 110.0(4) . . ?
N2 C9 C17 121.9(4) . . ?
C8 C9 C17 128.0(4) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.2 . . ?
C2 C11 H11B 109.2 . . ?
C2 C11 C12 111.9(4) . . ?
H11A C11 H11B 107.9 . . ?
H11A C11 C12 109.2 . . ?
H11B C11 C12 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.2 . . ?
C8 C15 H15B 109.2 . . ?
C8 C15 C16 112.2(4) . . ?
H15A C15 H15B 107.9 . . ?
H15A C15 C16 109.2 . . ?
H15B C15 C16 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 121.0(4) . . ?
C5 C18 C23 120.1(3) . . ?
C19 C18 C23 119.0(4) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(4) . . ?
H19 C19 C20 119.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(4) . . ?
H20 C20 C21 120.4 . . ?
N3 C21 C20 115.4(4) . . ?
N3 C21 C22 123.9(4) . . ?
C20 C21 C22 120.7(4) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(4) . . ?
H22 C22 C23 120.2 . . ?
C18 C23 C22 120.5(4) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?

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
F1 B N1 C1 -56.8(5) . . . . ?
F1 B N1 C4 122.5(4) . . . . ?
F2 B N1 C1 63.1(5) . . . . ?
F2 B N1 C4 -117.6(4) . . . . ?
N2 B N1 C1 -177.0(3) . . . . ?
N2 B N1 C4 2.3(5) . . . . ?
F1 B N2 C6 -120.7(4) . . . . ?
F1 B N2 C9 56.8(5) . . . . ?
F2 B N2 C6 118.4(4) . . . . ?
F2 B N2 C9 -64.2(6) . . . . ?
N1 B N2 C6 -0.8(5) . . . . ?
N1 B N2 C9 176.6(3) . . . . ?
B N1 C1 C2 179.5(4) . . . . ?
B N1 C1 C10 1.6(6) . . . . ?
C4 N1 C1 C2 0.1(4) . . . . ?
C4 N1 C1 C10 -177.8(3) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C11 -176.8(4) . . . . ?
C10 C1 C2 C3 178.1(4) . . . . ?
C10 C1 C2 C11 1.0(6) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C13 179.5(4) . . . . ?
C11 C2 C3 C4 176.5(4) . . . . ?
C11 C2 C3 C13 -3.5(6) . . . . ?
B N1 C4 C3 -179.8(3) . . . . ?
B N1 C4 C5 -1.9(5) . . . . ?
C1 N1 C4 C3 -0.4(4) . . . . ?
C1 N1 C4 C5 177.5(3) . . . . ?
C2 C3 C4 N1 0.5(4) . . . . ?
C2 C3 C4 C5 -177.1(4) . . . . ?
C13 C3 C4 N1 -179.4(4) . . . . ?
C13 C3 C4 C5 3.0(7) . . . . ?
N1 C4 C5 C6 -0.4(5) . . . . ?
N1 C4 C5 C18 179.0(3) . . . . ?
C3 C4 C5 C6 176.9(4) . . . . ?
C3 C4 C5 C18 -3.7(6) . . . . ?
B N2 C6 C5 -1.1(6) . . . . ?
B N2 C6 C7 177.1(4) . . . . ?
C9 N2 C6 C5 -179.0(4) . . . . ?
C9 N2 C6 C7 -0.8(4) . . . . ?
C4 C5 C6 N2 1.9(6) . . . . ?
C4 C5 C6 C7 -175.8(4) . . . . ?
C18 C5 C6 N2 -177.6(3) . . . . ?
C18 C5 C6 C7 4.7(6) . . . . ?
N2 C6 C7 C8 1.0(4) . . . . ?
N2 C6 C7 C14 -176.7(4) . . . . ?
C5 C6 C7 C8 178.9(4) . . . . ?
C5 C6 C7 C14 1.2(7) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C6 C7 C8 C15 177.8(4) . . . . ?
C14 C7 C8 C9 177.0(4) . . . . ?
C14 C7 C8 C15 -4.4(7) . . . . ?
B N2 C9 C8 -177.6(4) . . . . ?
B N2 C9 C17 -0.2(6) . . . . ?
C6 N2 C9 C8 0.2(4) . . . . ?
C6 N2 C9 C17 177.6(4) . . . . ?
C7 C8 C9 N2 0.4(4) . . . . ?
C7 C8 C9 C17 -176.8(4) . . . . ?
C15 C8 C9 N2 -178.3(4) . . . . ?
C15 C8 C9 C17 4.6(7) . . . . ?
C1 C2 C11 C12 93.5(5) . . . . ?
C3 C2 C11 C12 -83.0(5) . . . . ?
C7 C8 C15 C16 -83.6(6) . . . . ?
C9 C8 C15 C16 94.8(5) . . . . ?
C4 C5 C18 C19 77.5(5) . . . . ?
C4 C5 C18 C23 -100.6(5) . . . . ?
C6 C5 C18 C19 -103.1(5) . . . . ?
C6 C5 C18 C23 78.8(5) . . . . ?
C5 C18 C19 C20 -177.8(4) . . . . ?
C23 C18 C19 C20 0.3(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 N3 178.1(4) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
N4 N3 C21 C20 -177.0(4) . . . . ?
N4 N3 C21 C22 1.7(6) . . . . ?
N3 C21 C22 C23 -178.8(4) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C18 1.1(6) . . . . ?
C5 C18 C23 C22 177.0(4) . . . . ?
C19 C18 C23 C22 -1.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.816
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.043

# Contents of RES file
_computing_special_details       
;
TITL acb84 in P2(1)
CELL 0.71073 7.4253 18.6837 7.9579 90.000 96.325 90.000
ZERR 2.00 0.0004 0.0011 0.0005 0.000 0.006 0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H B N F
UNIT 46 52 2 10 4

REM red block
SIZE 0.32 0.30 0.30
TEMP -123
MERG 4
OMIT 0 -2 1
OMIT 4 7 5

L.S. 12
BOND $H
CONF
FMAP 2
PLAN 5
ACTA 52

WGHT 0.056500
EXTI 0.011106
FVAR 7.81909
B 3 0.409644 0.737797 0.569095 11.00000 0.02439 0.03726 =
0.04663 -0.00259 0.00968 -0.00227
F1 5 0.435414 0.803814 0.648329 11.00000 0.06071 0.03617 =
0.05778 -0.00248 0.02572 0.01189
F2 5 0.230584 0.732659 0.498111 11.00000 0.02715 0.06601 =
0.07041 0.02196 0.00857 0.00177
N1 4 0.537560 0.729872 0.429688 11.00000 0.02719 0.02817 =
0.03498 0.00031 0.00313 -0.00086
N2 4 0.457110 0.676731 0.694554 11.00000 0.02280 0.03278 =
0.04115 0.00099 0.00544 0.00036
N3 4 1.210562 0.406183 0.471271 11.00000 0.03801 0.04103 =
0.05076 0.00125 0.00573 0.00676
N4 4 1.156662 0.347927 0.410527 11.00000 0.03573 0.04931 =
0.04532 0.01271 0.00733 0.01971
N5 4 1.125961 0.292547 0.353909 11.00000 0.04704 0.05087 =
0.05370 0.00083 0.00636 0.01629
C1 1 0.546552 0.774896 0.297036 11.00000 0.03428 0.02644 =
0.03686 0.00136 -0.00618 -0.00508
C2 1 0.680547 0.750444 0.197676 11.00000 0.02784 0.03106 =
0.03420 -0.00395 -0.00002 -0.00594
C3 1 0.754527 0.688375 0.272376 11.00000 0.02569 0.03405 =
0.02960 -0.00230 0.00087 -0.00396
C4 1 0.664702 0.675297 0.420676 11.00000 0.02810 0.02271 =
0.03424 -0.00301 0.00500 -0.00632
C5 1 0.688956 0.623368 0.544486 11.00000 0.02706 0.02449 =
0.02912 -0.00499 0.00117 -0.00246
C6 1 0.588261 0.624096 0.682709 11.00000 0.03074 0.02755 =
0.03454 -0.00322 0.00455 -0.00522
C7 1 0.595317 0.579879 0.829365 11.00000 0.03036 0.03552 =
0.03319 -0.00227 0.00171 -0.00857
C8 1 0.464387 0.606284 0.926930 11.00000 0.03305 0.04248 =
0.03602 -0.00194 0.00262 -0.01043
C9 1 0.382826 0.665363 0.842328 11.00000 0.02810 0.03998 =
0.03585 -0.00037 0.00494 -0.00591
C10 1 0.434244 0.839987 0.271668 11.00000 0.03764 0.04302 =
0.05302 0.00617 -0.00215 0.00921
AFIX 137
H10A 2 0.324132 0.834161 0.327806 11.00000 -1.50000
H10B 2 0.401056 0.847730 0.150411 11.00000 -1.50000
H10C 2 0.502969 0.881294 0.319943 11.00000 -1.50000
AFIX 0
C11 1 0.736417 0.787363 0.046635 11.00000 0.03927 0.04592 =
0.03936 0.00833 0.01009 -0.00032
AFIX 23
H11A 2 0.633606 0.816039 -0.006981 11.00000 -1.20000
H11B 2 0.767552 0.751182 -0.036345 11.00000 -1.20000
AFIX 0
C12 1 0.897564 0.835895 0.091347 11.00000 0.05978 0.05690 =
0.04989 -0.00344 0.01763 -0.01634
AFIX 137
H12A 2 0.935398 0.856753 -0.012170 11.00000 -1.50000
H12B 2 0.997778 0.808116 0.149340 11.00000 -1.50000
H12C 2 0.863948 0.874267 0.165849 11.00000 -1.50000
AFIX 0
C13 1 0.899374 0.645415 0.206133 11.00000 0.04054 0.03930 =
0.03541 -0.00364 0.01343 -0.00485
AFIX 137
H13A 2 0.895644 0.652863 0.083899 11.00000 -1.50000
H13B 2 0.880425 0.594591 0.229047 11.00000 -1.50000
H13C 2 1.017673 0.660432 0.261725 11.00000 -1.50000
AFIX 0
C14 1 0.721155 0.518246 0.878856 11.00000 0.05267 0.04165 =
0.03292 -0.00394 -0.00274 -0.00254
AFIX 137
H14A 2 0.710213 0.504618 0.996217 11.00000 -1.50000
H14B 2 0.846265 0.532673 0.868136 11.00000 -1.50000
H14C 2 0.688781 0.477386 0.804386 11.00000 -1.50000
AFIX 0
C15 1 0.414836 0.576598 1.090271 11.00000 0.04646 0.05281 =
0.03434 0.00546 0.00544 -0.00846
AFIX 23
H15A 2 0.362244 0.615230 1.154657 11.00000 -1.20000
H15B 2 0.525812 0.559249 1.158471 11.00000 -1.20000
AFIX 0
C16 1 0.278830 0.515143 1.063295 11.00000 0.07647 0.08339 =
0.04425 0.00590 0.01528 -0.04410
AFIX 137
H16A 2 0.247432 0.498374 1.173061 11.00000 -1.50000
H16B 2 0.332679 0.475732 1.004721 11.00000 -1.50000
H16C 2 0.169185 0.531922 0.994808 11.00000 -1.50000
AFIX 0
C17 1 0.242001 0.713741 0.898943 11.00000 0.03815 0.07338 =
0.06105 0.01707 0.02305 0.00942
AFIX 137
H17A 2 0.131630 0.710560 0.819533 11.00000 -1.50000
H17B 2 0.286778 0.763120 0.902649 11.00000 -1.50000
H17C 2 0.214912 0.699383 1.011908 11.00000 -1.50000
AFIX 0
C18 1 0.823340 0.564993 0.530434 11.00000 0.03011 0.02645 =
0.02715 0.00065 0.00408 -0.00096
C19 1 1.006777 0.577092 0.569737 11.00000 0.03412 0.02838 =
0.04424 -0.00088 0.00340 0.00190
AFIX 43
H19 2 1.047382 0.622836 0.609946 11.00000 -1.20000
AFIX 0
C20 1 1.131778 0.523899 0.551569 11.00000 0.02760 0.04365 =
0.03811 0.00012 0.00249 -0.00088
AFIX 43
H20 2 1.257460 0.532669 0.580037 11.00000 -1.20000
AFIX 0
C21 1 1.071682 0.457130 0.490979 11.00000 0.03513 0.02989 =
0.03788 0.00956 0.00990 0.00844
C22 1 0.890248 0.443805 0.451333 11.00000 0.03318 0.02736 =
0.03497 0.00075 0.01002 -0.00143
AFIX 43
H22 2 0.850317 0.398161 0.409871 11.00000 -1.20000
AFIX 0
C23 1 0.765267 0.497603 0.472293 11.00000 0.03236 0.03176 =
0.02953 -0.00128 0.00382 0.00001
AFIX 43
H23 2 0.639420 0.488348 0.446796 11.00000 -1.20000

HKLF 4

REM acb84 in P2(1)
REM R1 = 0.0455 for 1303 Fo > 4sig(Fo) and 0.0896 for all 2340 data
REM 287 parameters refined using 1 restraints

END

;

#===END

data_acb101
_database_code_depnum_ccdc_archive 'CCDC 857286'
#TrackingRef '- pccp_CP-ART-12-2011-023868.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 B F2 N5'
_chemical_formula_sum            'C39 H36 B F2 N5'
_chemical_formula_weight         623.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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/n'

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                   11.8930(3)
_cell_length_b                   15.1400(3)
_cell_length_c                   17.8155(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.888(2)
_cell_angle_gamma                90.00
_cell_volume                     3200.48(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6210
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      62.22

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube with Enhance Ultra optics'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            10234
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         62.31
_reflns_number_total             4970
_reflns_number_gt                4251
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0632P)^2^+1.4053P] 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     SHELXL
_refine_ls_extinction_coef       0.00042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4970
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
F1 F 0.21672(9) 0.24630(7) 0.67966(6) 0.0413(3) Uani 1 1 d . . .
F2 F 0.22853(9) 0.26014(8) 0.55392(6) 0.0451(3) Uani 1 1 d . . .
N1 N 0.19307(12) 0.39167(10) 0.62641(8) 0.0346(4) Uani 1 1 d . . .
N2 N 0.38105(12) 0.31828(10) 0.63576(8) 0.0341(4) Uani 1 1 d . . .
N3 N 0.54197(15) 0.88522(11) 0.67170(10) 0.0459(4) Uani 1 1 d . . .
N4 N 0.59357(15) 0.95870(11) 0.65670(10) 0.0478(4) Uani 1 1 d . . .
N5 N 0.65000(12) 0.94391(10) 0.59480(9) 0.0351(4) Uani 1 1 d . . .
B B 0.25291(18) 0.30108(15) 0.62355(12) 0.0348(5) Uani 1 1 d . . .
C1 C 0.08180(16) 0.40749(13) 0.62920(11) 0.0384(4) Uani 1 1 d . . .
C2 C 0.06159(17) 0.49891(14) 0.63269(12) 0.0447(5) Uani 1 1 d . . .
C3 C 0.16421(17) 0.54103(13) 0.62879(12) 0.0433(5) Uani 1 1 d . . .
C4 C 0.24796(15) 0.47369(12) 0.62615(10) 0.0352(4) Uani 1 1 d . . .
C5 C 0.36525(15) 0.47756(13) 0.62834(10) 0.0355(4) Uani 1 1 d . . .
C6 C 0.43161(15) 0.40136(12) 0.63434(10) 0.0346(4) Uani 1 1 d . . .
C7 C 0.55034(16) 0.38914(14) 0.64657(11) 0.0400(5) Uani 1 1 d . . .
C8 C 0.56905(16) 0.29881(14) 0.65426(11) 0.0394(5) Uani 1 1 d . . .
C9 C 0.46337(15) 0.25676(13) 0.64787(10) 0.0363(4) Uani 1 1 d . . .
C10 C -0.00527(16) 0.33667(14) 0.62691(12) 0.0441(5) Uani 1 1 d . . .
H10A H 0.0316 0.2788 0.6269 0.066 Uiso 1 1 calc R . .
H10B H -0.0552 0.3430 0.5811 0.066 Uiso 1 1 calc R . .
H10C H -0.0496 0.3417 0.6711 0.066 Uiso 1 1 calc R . .
C11 C -0.05236(18) 0.54168(16) 0.64141(14) 0.0550(6) Uani 1 1 d . . .
H11A H -0.1002 0.5006 0.6685 0.066 Uiso 1 1 calc R . .
H11B H -0.0417 0.5959 0.6722 0.066 Uiso 1 1 calc R . .
C12 C -0.1113(2) 0.5650(2) 0.56759(16) 0.0756(8) Uani 1 1 d . . .
H12A H -0.1832 0.5937 0.5760 0.113 Uiso 1 1 calc R . .
H12B H -0.1253 0.5112 0.5378 0.113 Uiso 1 1 calc R . .
H12C H -0.0641 0.6054 0.5404 0.113 Uiso 1 1 calc R . .
C13 C 0.1789(2) 0.63982(14) 0.62839(16) 0.0584(6) Uani 1 1 d . . .
H13A H 0.1051 0.6682 0.6200 0.088 Uiso 1 1 calc R . .
H13B H 0.2267 0.6565 0.5880 0.088 Uiso 1 1 calc R . .
H13C H 0.2145 0.6590 0.6769 0.088 Uiso 1 1 calc R . .
C14 C 0.64093(17) 0.45785(16) 0.65364(14) 0.0532(6) Uani 1 1 d . . .
H14A H 0.7141 0.4292 0.6643 0.080 Uiso 1 1 calc R . .
H14B H 0.6263 0.4983 0.6948 0.080 Uiso 1 1 calc R . .
H14C H 0.6417 0.4911 0.6065 0.080 Uiso 1 1 calc R . .
C15 C 0.67968(17) 0.25204(15) 0.66955(13) 0.0503(5) Uani 1 1 d . . .
H15A H 0.7385 0.2840 0.6437 0.060 Uiso 1 1 calc R . .
H15B H 0.6736 0.1919 0.6479 0.060 Uiso 1 1 calc R . .
C16 C 0.7159(2) 0.2450(2) 0.75182(16) 0.0765(8) Uani 1 1 d . . .
H16A H 0.7827 0.2072 0.7584 0.115 Uiso 1 1 calc R . .
H16B H 0.6546 0.2192 0.7788 0.115 Uiso 1 1 calc R . .
H16C H 0.7338 0.3040 0.7720 0.115 Uiso 1 1 calc R . .
C17 C 0.44021(17) 0.16106(13) 0.65336(12) 0.0433(5) Uani 1 1 d . . .
H17A H 0.3849 0.1510 0.6908 0.065 Uiso 1 1 calc R . .
H17B H 0.5102 0.1298 0.6686 0.065 Uiso 1 1 calc R . .
H17C H 0.4102 0.1390 0.6043 0.065 Uiso 1 1 calc R . .
C18 C 0.41992(15) 0.56585(12) 0.62669(10) 0.0356(4) Uani 1 1 d . . .
C19 C 0.43254(18) 0.61708(14) 0.69113(11) 0.0443(5) Uani 1 1 d . . .
H19 H 0.4087 0.5948 0.7373 0.053 Uiso 1 1 calc R . .
C20 C 0.47938(17) 0.70010(14) 0.68864(11) 0.0431(5) Uani 1 1 d . . .
H20 H 0.4857 0.7351 0.7330 0.052 Uiso 1 1 calc R . .
C21 C 0.51751(14) 0.73362(13) 0.62241(10) 0.0341(4) Uani 1 1 d . . .
C22 C 0.50634(16) 0.68150(13) 0.55808(11) 0.0393(5) Uani 1 1 d . . .
H22 H 0.5329 0.7027 0.5123 0.047 Uiso 1 1 calc R . .
C23 C 0.45683(17) 0.59912(13) 0.56030(11) 0.0399(5) Uani 1 1 d . . .
H23 H 0.4480 0.5648 0.5156 0.048 Uiso 1 1 calc R . .
C24 C 0.56536(15) 0.82251(12) 0.62021(10) 0.0339(4) Uani 1 1 d . . .
C25 C 0.63512(15) 0.85989(12) 0.57100(10) 0.0344(4) Uani 1 1 d . . .
H25 H 0.6663 0.8325 0.5291 0.041 Uiso 1 1 calc R . .
C26 C 0.71382(16) 1.01395(12) 0.56371(10) 0.0354(4) Uani 1 1 d . . .
C27 C 0.65881(17) 1.07642(13) 0.52069(11) 0.0409(5) Uani 1 1 d . . .
H27 H 0.5796 1.0724 0.5101 0.049 Uiso 1 1 calc R . .
C28 C 0.71954(18) 1.14729(13) 0.49171(11) 0.0427(5) Uani 1 1 d . . .
H28 H 0.6812 1.1909 0.4614 0.051 Uiso 1 1 calc R . .
C29 C 0.83255(17) 1.15322(13) 0.50711(11) 0.0397(5) Uani 1 1 d . . .
H29 H 0.8723 1.2017 0.4877 0.048 Uiso 1 1 calc R . .
C30 C 0.89280(16) 1.08888(12) 0.55139(10) 0.0356(4) Uani 1 1 d . . .
C31 C 1.00939(17) 1.09367(13) 0.56671(11) 0.0388(5) Uani 1 1 d . . .
H31 H 1.0495 1.1423 0.5480 0.047 Uiso 1 1 calc R . .
C32 C 1.06841(16) 1.02867(13) 0.60880(11) 0.0375(4) Uani 1 1 d . . .
C33 C 1.18732(17) 1.03290(14) 0.62431(12) 0.0436(5) Uani 1 1 d . . .
H33 H 1.2279 1.0818 0.6066 0.052 Uiso 1 1 calc R . .
C34 C 1.24328(18) 0.96862(15) 0.66369(12) 0.0486(5) Uani 1 1 d . . .
H34 H 1.3225 0.9731 0.6738 0.058 Uiso 1 1 calc R . .
C35 C 1.18520(18) 0.89472(15) 0.68998(12) 0.0479(5) Uani 1 1 d . . .
H35 H 1.2259 0.8492 0.7166 0.057 Uiso 1 1 calc R . .
C36 C 1.07130(18) 0.88821(14) 0.67746(11) 0.0436(5) Uani 1 1 d . . .
H36 H 1.0332 0.8384 0.6960 0.052 Uiso 1 1 calc R . .
C37 C 1.00844(16) 0.95515(13) 0.63693(10) 0.0378(4) Uani 1 1 d . . .
C38 C 0.89155(16) 0.95092(13) 0.62300(11) 0.0383(4) Uani 1 1 d . . .
H38 H 0.8514 0.9028 0.6426 0.046 Uiso 1 1 calc R . .
C39 C 0.83258(16) 1.01572(12) 0.58105(10) 0.0349(4) Uani 1 1 d . . .

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
F1 0.0410(6) 0.0340(6) 0.0495(6) 0.0061(5) 0.0069(5) -0.0063(5)
F2 0.0437(6) 0.0468(7) 0.0444(6) -0.0105(5) -0.0010(5) -0.0063(5)
N1 0.0340(8) 0.0324(9) 0.0373(8) 0.0027(7) 0.0010(6) -0.0076(7)
N2 0.0346(8) 0.0333(9) 0.0346(8) -0.0007(7) 0.0029(6) -0.0055(7)
N3 0.0533(10) 0.0337(9) 0.0531(10) -0.0026(8) 0.0198(8) -0.0076(8)
N4 0.0586(11) 0.0352(9) 0.0522(10) -0.0045(8) 0.0232(9) -0.0068(8)
N5 0.0363(8) 0.0303(8) 0.0393(9) 0.0002(7) 0.0063(7) -0.0058(7)
B 0.0363(11) 0.0335(11) 0.0344(11) -0.0011(9) 0.0017(9) -0.0058(9)
C1 0.0339(10) 0.0382(11) 0.0428(11) 0.0038(8) 0.0011(8) -0.0055(8)
C2 0.0394(11) 0.0405(12) 0.0541(12) 0.0057(10) 0.0030(9) -0.0038(9)
C3 0.0437(11) 0.0344(11) 0.0515(12) 0.0050(9) 0.0022(9) -0.0051(9)
C4 0.0360(10) 0.0313(10) 0.0383(10) 0.0035(8) 0.0012(8) -0.0075(8)
C5 0.0400(10) 0.0364(11) 0.0302(9) 0.0025(8) 0.0024(8) -0.0095(8)
C6 0.0356(10) 0.0356(11) 0.0329(10) 0.0013(8) 0.0041(8) -0.0093(8)
C7 0.0354(10) 0.0466(12) 0.0384(10) -0.0003(9) 0.0054(8) -0.0075(9)
C8 0.0353(10) 0.0470(12) 0.0362(10) -0.0034(9) 0.0048(8) -0.0004(9)
C9 0.0367(10) 0.0405(11) 0.0316(10) -0.0039(8) 0.0030(8) -0.0015(8)
C10 0.0357(10) 0.0414(12) 0.0550(12) 0.0042(9) 0.0012(9) -0.0087(9)
C11 0.0473(12) 0.0497(14) 0.0672(15) 0.0094(11) -0.0012(11) -0.0062(10)
C12 0.0634(16) 0.097(2) 0.0667(17) 0.0130(16) 0.0043(13) 0.0035(15)
C13 0.0495(13) 0.0364(12) 0.0891(18) 0.0070(12) 0.0045(12) -0.0018(10)
C14 0.0358(11) 0.0564(14) 0.0674(15) 0.0042(11) 0.0051(10) -0.0123(10)
C15 0.0376(11) 0.0525(13) 0.0610(14) -0.0102(11) 0.0051(10) -0.0006(10)
C16 0.0530(14) 0.102(2) 0.0716(17) -0.0207(16) -0.0175(13) 0.0244(15)
C17 0.0413(11) 0.0386(11) 0.0495(12) -0.0050(9) -0.0009(9) 0.0017(9)
C18 0.0337(10) 0.0346(10) 0.0383(10) 0.0033(8) 0.0018(8) -0.0070(8)
C19 0.0524(12) 0.0467(12) 0.0346(10) 0.0034(9) 0.0076(9) -0.0169(10)
C20 0.0512(12) 0.0440(12) 0.0343(10) -0.0034(9) 0.0058(9) -0.0155(10)
C21 0.0301(9) 0.0352(10) 0.0369(10) 0.0020(8) 0.0012(7) -0.0049(8)
C22 0.0461(11) 0.0373(11) 0.0352(10) 0.0036(8) 0.0080(8) -0.0090(9)
C23 0.0495(11) 0.0357(11) 0.0350(10) -0.0015(8) 0.0052(9) -0.0098(9)
C24 0.0322(9) 0.0344(10) 0.0349(10) 0.0012(8) 0.0010(7) -0.0028(8)
C25 0.0363(10) 0.0323(10) 0.0348(10) -0.0026(8) 0.0032(8) -0.0070(8)
C26 0.0400(10) 0.0304(10) 0.0365(10) -0.0025(8) 0.0071(8) -0.0068(8)
C27 0.0423(11) 0.0364(11) 0.0437(11) -0.0018(9) 0.0017(9) -0.0025(9)
C28 0.0515(12) 0.0327(11) 0.0436(11) 0.0046(9) 0.0012(9) -0.0018(9)
C29 0.0531(12) 0.0289(10) 0.0374(10) 0.0011(8) 0.0060(9) -0.0073(9)
C30 0.0441(11) 0.0292(10) 0.0339(10) -0.0046(8) 0.0063(8) -0.0080(8)
C31 0.0477(11) 0.0305(10) 0.0391(10) -0.0032(8) 0.0091(9) -0.0103(9)
C32 0.0408(10) 0.0360(11) 0.0361(10) -0.0072(8) 0.0059(8) -0.0066(8)
C33 0.0407(11) 0.0438(12) 0.0468(12) -0.0104(9) 0.0062(9) -0.0072(9)
C34 0.0410(11) 0.0572(14) 0.0475(12) -0.0128(10) 0.0029(9) -0.0019(10)
C35 0.0513(12) 0.0549(14) 0.0375(11) -0.0021(10) 0.0024(9) 0.0066(10)
C36 0.0494(12) 0.0461(12) 0.0356(10) 0.0030(9) 0.0053(9) -0.0015(10)
C37 0.0442(11) 0.0381(11) 0.0312(10) -0.0022(8) 0.0036(8) -0.0031(9)
C38 0.0426(11) 0.0349(10) 0.0378(10) 0.0021(8) 0.0065(8) -0.0086(9)
C39 0.0427(10) 0.0302(10) 0.0321(9) -0.0028(8) 0.0049(8) -0.0054(8)

_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 B 1.389(2) . ?
F2 B 1.399(2) . ?
N1 B 1.548(3) . ?
N1 C1 1.349(2) . ?
N1 C4 1.403(2) . ?
N2 B 1.547(3) . ?
N2 C6 1.395(2) . ?
N2 C9 1.358(2) . ?
N3 N4 1.307(2) . ?
N3 C24 1.362(2) . ?
N4 N5 1.348(2) . ?
N5 C25 1.349(2) . ?
N5 C26 1.437(2) . ?
C1 C2 1.407(3) . ?
C1 C10 1.489(3) . ?
C2 C3 1.383(3) . ?
C2 C11 1.519(3) . ?
C3 C4 1.428(3) . ?
C3 C13 1.506(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.398(3) . ?
C5 C18 1.488(3) . ?
C6 C7 1.426(3) . ?
C7 C8 1.391(3) . ?
C7 C14 1.497(3) . ?
C8 C9 1.407(3) . ?
C8 C15 1.503(3) . ?
C9 C17 1.479(3) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.490(4) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.503(3) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.385(3) . ?
C18 C23 1.384(3) . ?
C19 H19 0.950 . ?
C19 C20 1.377(3) . ?
C20 H20 0.950 . ?
C20 C21 1.389(3) . ?
C21 C22 1.390(3) . ?
C21 C24 1.463(3) . ?
C22 H22 0.950 . ?
C22 C23 1.381(3) . ?
C23 H23 0.950 . ?
C24 C25 1.370(3) . ?
C25 H25 0.950 . ?
C26 C27 1.357(3) . ?
C26 C39 1.425(3) . ?
C27 H27 0.950 . ?
C27 C28 1.411(3) . ?
C28 H28 0.950 . ?
C28 C29 1.356(3) . ?
C29 H29 0.950 . ?
C29 C30 1.417(3) . ?
C30 C31 1.397(3) . ?
C30 C39 1.439(3) . ?
C31 H31 0.950 . ?
C31 C32 1.397(3) . ?
C32 C33 1.424(3) . ?
C32 C37 1.431(3) . ?
C33 H33 0.950 . ?
C33 C34 1.349(3) . ?
C34 H34 0.950 . ?
C34 C35 1.411(3) . ?
C35 H35 0.950 . ?
C35 C36 1.361(3) . ?
C36 H36 0.950 . ?
C36 C37 1.426(3) . ?
C37 C38 1.397(3) . ?
C38 H38 0.950 . ?
C38 C39 1.393(3) . ?

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
B N1 C1 127.81(15) . . ?
B N1 C4 124.69(15) . . ?
C1 N1 C4 107.50(15) . . ?
B N2 C6 124.82(15) . . ?
B N2 C9 126.85(16) . . ?
C6 N2 C9 108.32(15) . . ?
N4 N3 C24 109.60(15) . . ?
N3 N4 N5 107.01(15) . . ?
N4 N5 C25 110.60(15) . . ?
N4 N5 C26 119.88(15) . . ?
C25 N5 C26 129.52(15) . . ?
F1 B F2 108.52(16) . . ?
F1 B N1 109.85(15) . . ?
F1 B N2 110.47(16) . . ?
F2 B N1 110.71(16) . . ?
F2 B N2 110.01(15) . . ?
N1 B N2 107.28(15) . . ?
N1 C1 C2 110.32(16) . . ?
N1 C1 C10 123.58(18) . . ?
C2 C1 C10 126.08(18) . . ?
C1 C2 C3 107.30(18) . . ?
C1 C2 C11 125.45(18) . . ?
C3 C2 C11 127.2(2) . . ?
C2 C3 C4 106.99(17) . . ?
C2 C3 C13 124.16(19) . . ?
C4 C3 C13 128.85(18) . . ?
N1 C4 C3 107.82(15) . . ?
N1 C4 C5 120.13(17) . . ?
C3 C4 C5 131.89(17) . . ?
C4 C5 C6 121.75(17) . . ?
C4 C5 C18 118.36(17) . . ?
C6 C5 C18 119.86(16) . . ?
N2 C6 C5 120.25(16) . . ?
N2 C6 C7 107.69(16) . . ?
C5 C6 C7 131.82(17) . . ?
C6 C7 C8 107.02(17) . . ?
C6 C7 C14 128.48(19) . . ?
C8 C7 C14 124.44(18) . . ?
C7 C8 C9 107.51(17) . . ?
C7 C8 C15 127.84(18) . . ?
C9 C8 C15 124.61(19) . . ?
N2 C9 C8 109.45(17) . . ?
N2 C9 C17 123.15(17) . . ?
C8 C9 C17 127.39(18) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.1 . . ?
C2 C11 H11B 109.1 . . ?
C2 C11 C12 112.3(2) . . ?
H11A C11 H11B 107.9 . . ?
H11A C11 C12 109.1 . . ?
H11B C11 C12 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.9 . . ?
C8 C15 H15B 108.9 . . ?
C8 C15 C16 113.54(18) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.9 . . ?
H15B C15 C16 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 120.65(16) . . ?
C5 C18 C23 120.55(17) . . ?
C19 C18 C23 118.79(17) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.39(18) . . ?
H19 C19 C20 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.15(19) . . ?
H20 C20 C21 119.4 . . ?
C20 C21 C22 118.33(17) . . ?
C20 C21 C24 120.61(17) . . ?
C22 C21 C24 121.04(16) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.40(17) . . ?
H22 C22 C23 119.8 . . ?
C18 C23 C22 120.92(18) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N3 C24 C21 121.71(16) . . ?
N3 C24 C25 107.66(16) . . ?
C21 C24 C25 130.62(17) . . ?
N5 C25 C24 105.11(16) . . ?
N5 C25 H25 127.4 . . ?
C24 C25 H25 127.4 . . ?
N5 C26 C27 119.01(17) . . ?
N5 C26 C39 118.16(16) . . ?
C27 C26 C39 122.82(17) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.84(19) . . ?
H27 C27 C28 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.08(19) . . ?
H28 C28 C29 120.0 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.59(18) . . ?
H29 C29 C30 119.2 . . ?
C29 C30 C31 122.07(17) . . ?
C29 C30 C39 119.21(17) . . ?
C31 C30 C39 118.72(18) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.61(17) . . ?
H31 C31 C32 119.2 . . ?
C31 C32 C33 121.92(18) . . ?
C31 C32 C37 119.46(18) . . ?
C33 C32 C37 118.62(19) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(2) . . ?
H33 C33 C34 119.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
H34 C34 C35 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(2) . . ?
H35 C35 C36 119.8 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(2) . . ?
H36 C36 C37 119.6 . . ?
C32 C37 C36 118.26(18) . . ?
C32 C37 C38 119.15(18) . . ?
C36 C37 C38 122.58(18) . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.44(17) . . ?
H38 C38 C39 119.3 . . ?
C26 C39 C30 116.45(17) . . ?
C26 C39 C38 123.94(17) . . ?
C30 C39 C38 119.60(17) . . ?

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
C24 N3 N4 N5 0.5(2) . . . . ?
N3 N4 N5 C25 -0.8(2) . . . . ?
N3 N4 N5 C26 178.90(17) . . . . ?
C6 N2 B F1 -131.17(18) . . . . ?
C6 N2 B F2 109.04(19) . . . . ?
C6 N2 B N1 -11.5(2) . . . . ?
C9 N2 B F1 50.4(2) . . . . ?
C9 N2 B F2 -69.4(2) . . . . ?
C9 N2 B N1 170.09(16) . . . . ?
C1 N1 B F1 -49.6(2) . . . . ?
C1 N1 B F2 70.2(2) . . . . ?
C1 N1 B N2 -169.75(17) . . . . ?
C4 N1 B F1 130.69(17) . . . . ?
C4 N1 B F2 -109.47(19) . . . . ?
C4 N1 B N2 10.6(2) . . . . ?
B N1 C1 C2 178.83(17) . . . . ?
B N1 C1 C10 -2.5(3) . . . . ?
C4 N1 C1 C2 -1.5(2) . . . . ?
C4 N1 C1 C10 177.19(18) . . . . ?
N1 C1 C2 C3 2.5(2) . . . . ?
N1 C1 C2 C11 -175.92(19) . . . . ?
C10 C1 C2 C3 -176.11(19) . . . . ?
C10 C1 C2 C11 5.5(3) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C1 C2 C3 C13 178.1(2) . . . . ?
C11 C2 C3 C4 175.9(2) . . . . ?
C11 C2 C3 C13 -3.6(4) . . . . ?
B N1 C4 C3 179.62(17) . . . . ?
B N1 C4 C5 -4.4(3) . . . . ?
C1 N1 C4 C3 -0.1(2) . . . . ?
C1 N1 C4 C5 175.90(17) . . . . ?
C2 C3 C4 N1 1.6(2) . . . . ?
C2 C3 C4 C5 -173.7(2) . . . . ?
C13 C3 C4 N1 -178.9(2) . . . . ?
C13 C3 C4 C5 5.7(4) . . . . ?
N1 C4 C5 C6 -3.0(3) . . . . ?
N1 C4 C5 C18 179.00(16) . . . . ?
C3 C4 C5 C6 171.9(2) . . . . ?
C3 C4 C5 C18 -6.1(3) . . . . ?
B N2 C6 C5 6.1(3) . . . . ?
B N2 C6 C7 -178.97(16) . . . . ?
C9 N2 C6 C5 -175.20(16) . . . . ?
C9 N2 C6 C7 -0.27(19) . . . . ?
C4 C5 C6 N2 2.2(3) . . . . ?
C4 C5 C6 C7 -171.32(19) . . . . ?
C18 C5 C6 N2 -179.85(16) . . . . ?
C18 C5 C6 C7 6.6(3) . . . . ?
N2 C6 C7 C8 0.7(2) . . . . ?
N2 C6 C7 C14 -176.89(19) . . . . ?
C5 C6 C7 C8 174.79(19) . . . . ?
C5 C6 C7 C14 -2.8(3) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C6 C7 C8 C15 -178.63(18) . . . . ?
C14 C7 C8 C9 176.89(18) . . . . ?
C14 C7 C8 C15 -1.0(3) . . . . ?
B N2 C9 C8 178.44(16) . . . . ?
B N2 C9 C17 -1.8(3) . . . . ?
C6 N2 C9 C8 -0.2(2) . . . . ?
C6 N2 C9 C17 179.49(17) . . . . ?
C7 C8 C9 N2 0.6(2) . . . . ?
C7 C8 C9 C17 -179.06(19) . . . . ?
C15 C8 C9 N2 178.58(17) . . . . ?
C15 C8 C9 C17 -1.1(3) . . . . ?
C1 C2 C11 C12 -93.4(3) . . . . ?
C3 C2 C11 C12 88.5(3) . . . . ?
C7 C8 C15 C16 86.4(3) . . . . ?
C9 C8 C15 C16 -91.1(3) . . . . ?
C4 C5 C18 C19 79.1(2) . . . . ?
C4 C5 C18 C23 -99.5(2) . . . . ?
C6 C5 C18 C19 -98.9(2) . . . . ?
C6 C5 C18 C23 82.5(2) . . . . ?
C5 C18 C19 C20 -177.57(19) . . . . ?
C23 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C19 C20 C21 C24 178.95(19) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C24 C21 C22 C23 -177.36(18) . . . . ?
C21 C22 C23 C18 -1.6(3) . . . . ?
C5 C18 C23 C22 179.15(18) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
N4 N3 C24 C21 -179.11(17) . . . . ?
N4 N3 C24 C25 0.0(2) . . . . ?
C20 C21 C24 N3 -22.0(3) . . . . ?
C20 C21 C24 C25 159.1(2) . . . . ?
C22 C21 C24 N3 156.28(19) . . . . ?
C22 C21 C24 C25 -22.6(3) . . . . ?
N4 N5 C25 C24 0.8(2) . . . . ?
C26 N5 C25 C24 -178.90(18) . . . . ?
N3 C24 C25 N5 -0.4(2) . . . . ?
C21 C24 C25 N5 178.51(18) . . . . ?
N4 N5 C26 C27 -79.1(2) . . . . ?
N4 N5 C26 C39 99.5(2) . . . . ?
C25 N5 C26 C27 100.5(2) . . . . ?
C25 N5 C26 C39 -80.9(2) . . . . ?
N5 C26 C27 C28 177.93(17) . . . . ?
C39 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C31 179.07(18) . . . . ?
C28 C29 C30 C39 -0.3(3) . . . . ?
C29 C30 C31 C32 -178.31(18) . . . . ?
C39 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C33 179.68(17) . . . . ?
C30 C31 C32 C37 0.1(3) . . . . ?
C31 C32 C33 C34 -178.58(19) . . . . ?
C37 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C35 C36 C37 C32 0.9(3) . . . . ?
C35 C36 C37 C38 -179.93(19) . . . . ?
C31 C32 C37 C36 177.83(18) . . . . ?
C31 C32 C37 C38 -1.4(3) . . . . ?
C33 C32 C37 C36 -1.7(3) . . . . ?
C33 C32 C37 C38 179.08(17) . . . . ?
C32 C37 C38 C39 1.4(3) . . . . ?
C36 C37 C38 C39 -177.79(18) . . . . ?
C37 C38 C39 C26 178.64(17) . . . . ?
C37 C38 C39 C30 -0.2(3) . . . . ?
N5 C26 C39 C30 -177.53(15) . . . . ?
N5 C26 C39 C38 3.7(3) . . . . ?
C27 C26 C39 C30 1.0(3) . . . . ?
C27 C26 C39 C38 -177.83(19) . . . . ?
C29 C30 C39 C26 -0.5(3) . . . . ?
C29 C30 C39 C38 178.33(17) . . . . ?
C31 C30 C39 C26 -179.94(16) . . . . ?
C31 C30 C39 C38 -1.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        62.31
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.039

# Contents of RES file
_computing_special_details       
;
TITL acb101 in P2(1)/n
CELL 1.54184 11.8930 15.1400 17.8155 90.000 93.888 90.000
ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.002 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N F B
UNIT 156 144 20 8 4

REM red block
SIZE 0.4 0.4 0.1
TEMP -123

L.S. 8
BOND $H
CONF
ACTA
FMAP 2
PLAN 5

WGHT 0.063200 1.405300
EXTI 0.000417
FVAR 0.08709
F1 4 0.216721 0.246303 0.679658 11.00000 0.04099 0.03399 =
0.04951 0.00609 0.00690 -0.00635
F2 4 0.228526 0.260136 0.553917 11.00000 0.04366 0.04676 =
0.04439 -0.01051 -0.00099 -0.00626
N1 3 0.193069 0.391671 0.626411 11.00000 0.03397 0.03243 =
0.03729 0.00274 0.00102 -0.00759
N2 3 0.381053 0.318276 0.635755 11.00000 0.03460 0.03330 =
0.03460 -0.00068 0.00295 -0.00546
N3 3 0.541969 0.885217 0.671697 11.00000 0.05331 0.03366 =
0.05308 -0.00261 0.01982 -0.00756
N4 3 0.593570 0.958700 0.656700 11.00000 0.05861 0.03523 =
0.05218 -0.00453 0.02320 -0.00683
N5 3 0.649997 0.943910 0.594805 11.00000 0.03630 0.03032 =
0.03934 0.00019 0.00633 -0.00580
B 5 0.252914 0.301077 0.623548 11.00000 0.03627 0.03346 =
0.03443 -0.00114 0.00167 -0.00582
C1 1 0.081803 0.407493 0.629195 11.00000 0.03388 0.03821 =
0.04284 0.00380 0.00111 -0.00547
C2 1 0.061593 0.498908 0.632692 11.00000 0.03945 0.04051 =
0.05407 0.00568 0.00304 -0.00380
C3 1 0.164213 0.541033 0.628791 11.00000 0.04371 0.03443 =
0.05149 0.00500 0.00222 -0.00515
C4 1 0.247957 0.473686 0.626149 11.00000 0.03597 0.03126 =
0.03827 0.00353 0.00120 -0.00748
C5 1 0.365250 0.477558 0.628337 11.00000 0.04003 0.03644 =
0.03017 0.00249 0.00239 -0.00947
C6 1 0.431612 0.401357 0.634345 11.00000 0.03563 0.03557 =
0.03286 0.00133 0.00410 -0.00930
C7 1 0.550336 0.389140 0.646569 11.00000 0.03537 0.04661 =
0.03843 -0.00029 0.00542 -0.00751
C8 1 0.569054 0.298811 0.654256 11.00000 0.03535 0.04702 =
0.03624 -0.00341 0.00476 -0.00042
C9 1 0.463368 0.256758 0.647866 11.00000 0.03674 0.04053 =
0.03163 -0.00387 0.00301 -0.00154
C10 1 -0.005269 0.336673 0.626914 11.00000 0.03568 0.04140 =
0.05496 0.00423 0.00118 -0.00872
AFIX 137
H10A 2 0.031622 0.278791 0.626945 11.00000 -1.50000
H10B 2 -0.055166 0.342973 0.581148 11.00000 -1.50000
H10C 2 -0.049559 0.341651 0.671146 11.00000 -1.50000
AFIX 0
C11 1 -0.052364 0.541679 0.641414 11.00000 0.04728 0.04973 =
0.06719 0.00940 -0.00121 -0.00623
AFIX 23
H11A 2 -0.100163 0.500608 0.668511 11.00000 -1.20000
H11B 2 -0.041678 0.595856 0.672189 11.00000 -1.20000
AFIX 0
C12 1 -0.111280 0.564965 0.567594 11.00000 0.06338 0.09678 =
0.06665 0.01303 0.00434 0.00347
AFIX 137
H12A 2 -0.183203 0.593680 0.575991 11.00000 -1.50000
H12B 2 -0.125276 0.511162 0.537833 11.00000 -1.50000
H12C 2 -0.064114 0.605371 0.540403 11.00000 -1.50000
AFIX 0
C13 1 0.178935 0.639816 0.628386 11.00000 0.04954 0.03643 =
0.08909 0.00704 0.00453 -0.00179
AFIX 137
H13A 2 0.105107 0.668223 0.620019 11.00000 -1.50000
H13B 2 0.226732 0.656526 0.587996 11.00000 -1.50000
H13C 2 0.214548 0.658984 0.676881 11.00000 -1.50000
AFIX 0
C14 1 0.640926 0.457848 0.653639 11.00000 0.03584 0.05641 =
0.06744 0.00416 0.00512 -0.01235
AFIX 137
H14A 2 0.714147 0.429159 0.664251 11.00000 -1.50000
H14B 2 0.626257 0.498270 0.694813 11.00000 -1.50000
H14C 2 0.641687 0.491101 0.606481 11.00000 -1.50000
AFIX 0
C15 1 0.679681 0.252043 0.669553 11.00000 0.03763 0.05247 =
0.06104 -0.01023 0.00511 -0.00056
AFIX 23
H15A 2 0.738545 0.284032 0.643724 11.00000 -1.20000
H15B 2 0.673622 0.191872 0.647902 11.00000 -1.20000
AFIX 0
C16 1 0.715850 0.245014 0.751822 11.00000 0.05299 0.10198 =
0.07155 -0.02066 -0.01750 0.02442
AFIX 137
H16A 2 0.782721 0.207249 0.758350 11.00000 -1.50000
H16B 2 0.654644 0.219246 0.778793 11.00000 -1.50000
H16C 2 0.733768 0.303966 0.771964 11.00000 -1.50000
AFIX 0
C17 1 0.440215 0.161058 0.653355 11.00000 0.04126 0.03855 =
0.04948 -0.00496 -0.00087 0.00167
AFIX 137
H17A 2 0.384907 0.151026 0.690805 11.00000 -1.50000
H17B 2 0.510210 0.129768 0.668587 11.00000 -1.50000
H17C 2 0.410189 0.138980 0.604310 11.00000 -1.50000
AFIX 0
C18 1 0.419915 0.565851 0.626690 11.00000 0.03373 0.03457 =
0.03833 0.00335 0.00183 -0.00699
C19 1 0.432535 0.617082 0.691133 11.00000 0.05238 0.04668 =
0.03455 0.00343 0.00763 -0.01694
AFIX 43
H19 2 0.408728 0.594803 0.737316 11.00000 -1.20000
AFIX 0
C20 1 0.479379 0.700100 0.688642 11.00000 0.05121 0.04404 =
0.03434 -0.00337 0.00581 -0.01554
AFIX 43
H20 2 0.485725 0.735058 0.733009 11.00000 -1.20000
AFIX 0
C21 1 0.517509 0.733620 0.622412 11.00000 0.03011 0.03521 =
0.03692 0.00204 0.00121 -0.00486
C22 1 0.506337 0.681497 0.558081 11.00000 0.04610 0.03727 =
0.03519 0.00357 0.00802 -0.00897
AFIX 43
H22 2 0.532923 0.702685 0.512319 11.00000 -1.20000
AFIX 0
C23 1 0.456833 0.599119 0.560305 11.00000 0.04945 0.03567 =
0.03495 -0.00145 0.00516 -0.00977
AFIX 43
H23 2 0.447992 0.564806 0.515650 11.00000 -1.20000
AFIX 0
C24 1 0.565364 0.822513 0.620208 11.00000 0.03216 0.03437 =
0.03486 0.00123 0.00099 -0.00278
C25 1 0.635123 0.859888 0.571004 11.00000 0.03630 0.03227 =
0.03482 -0.00258 0.00317 -0.00705
AFIX 43
H25 2 0.666304 0.832540 0.529148 11.00000 -1.20000
AFIX 0
C26 1 0.713824 1.013955 0.563711 11.00000 0.03997 0.03037 =
0.03648 -0.00252 0.00713 -0.00682
C27 1 0.658811 1.076424 0.520690 11.00000 0.04231 0.03643 =
0.04371 -0.00181 0.00171 -0.00251
AFIX 43
H27 2 0.579600 1.072437 0.510122 11.00000 -1.20000
AFIX 0
C28 1 0.719539 1.147285 0.491706 11.00000 0.05155 0.03267 =
0.04363 0.00459 0.00118 -0.00179
AFIX 43
H28 2 0.681240 1.190904 0.461359 11.00000 -1.20000
AFIX 0
C29 1 0.832550 1.153221 0.507110 11.00000 0.05315 0.02892 =
0.03744 0.00111 0.00597 -0.00735
AFIX 43
H29 2 0.872265 1.201680 0.487745 11.00000 -1.20000
AFIX 0
C30 1 0.892805 1.088882 0.551394 11.00000 0.04407 0.02919 =
0.03394 -0.00464 0.00634 -0.00805
C31 1 1.009393 1.093671 0.566708 11.00000 0.04767 0.03054 =
0.03914 -0.00318 0.00910 -0.01031
AFIX 43
H31 2 1.049543 1.142316 0.548046 11.00000 -1.20000
AFIX 0
C32 1 1.068407 1.028674 0.608799 11.00000 0.04084 0.03601 =
0.03613 -0.00719 0.00587 -0.00658
C33 1 1.187322 1.032898 0.624313 11.00000 0.04072 0.04382 =
0.04677 -0.01036 0.00619 -0.00715
AFIX 43
H33 2 1.227944 1.081842 0.606621 11.00000 -1.20000
AFIX 0
C34 1 1.243281 0.968615 0.663691 11.00000 0.04105 0.05719 =
0.04752 -0.01282 0.00289 -0.00192
AFIX 43
H34 2 1.322531 0.973114 0.673826 11.00000 -1.20000
AFIX 0
C35 1 1.185197 0.894720 0.689982 11.00000 0.05126 0.05491 =
0.03749 -0.00209 0.00242 0.00665
AFIX 43
H35 2 1.225864 0.849208 0.716601 11.00000 -1.20000
AFIX 0
C36 1 1.071300 0.888213 0.677460 11.00000 0.04936 0.04612 =
0.03560 0.00299 0.00534 -0.00154
AFIX 43
H36 2 1.033186 0.838429 0.695964 11.00000 -1.20000
AFIX 0
C37 1 1.008441 0.955152 0.636925 11.00000 0.04419 0.03806 =
0.03123 -0.00223 0.00364 -0.00311
C38 1 0.891553 0.950924 0.623000 11.00000 0.04263 0.03486 =
0.03779 0.00211 0.00647 -0.00855
AFIX 43
H38 2 0.851386 0.902825 0.642559 11.00000 -1.20000
AFIX 0
C39 1 0.832584 1.015719 0.581047 11.00000 0.04267 0.03021 =
0.03210 -0.00278 0.00485 -0.00537

HKLF 4

REM acb101 in P2(1)/n
REM R1 = 0.0430 for 4251 Fo > 4sig(Fo) and 0.0505 for all 4970 data
REM 431 parameters refined using 0 restraints

END

;

#===END