# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Tamm, Matthias'
'Theuergarten, Eileen'
'Schluns, Danny'
'Grunenberg, Jorg'
"Daniliuc, Constantin''Jones, P"

_publ_contact_author_name        'Tamm, Matthias'
_publ_contact_author_email       matthias.tamm@tu-bs.de

_publ_section_title              
;
Intramolecular heterolytic dihydrogen cleavage
by a bifunctional frustrated pyrazolylborane Lewis pair
;

data_eileen01
_database_code_depnum_ccdc_archive 'CCDC 796425'
#TrackingRef 'eileen-final.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 B F10 N2'
_chemical_formula_weight         526.23

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'
B B 0.0090 0.0039 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1307(4)
_cell_length_b                   10.1737(6)
_cell_length_c                   12.0636(6)
_cell_angle_alpha                87.644(4)
_cell_angle_beta                 75.184(4)
_cell_angle_gamma                71.958(6)
_cell_volume                     1141.93(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18613
_cell_measurement_theta_min      3.7903
_cell_measurement_theta_max      75.6102

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94814
_exptl_absorpt_correction_T_max  1.00000
_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)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18717
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         75.80
_reflns_number_total             4716
_reflns_number_gt                4621
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0441P)^2^+0.4708P] 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    
;
The hydrogens of the N2 atom and B atom were refined freely.
The methyls were refined using a rigid model, others riding.
;
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4716
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
N1 N 0.38295(9) 0.28917(9) 0.29118(7) 0.01547(17) Uani 1 1 d . . .
N2 N 0.51000(9) 0.31051(9) 0.23805(8) 0.01655(18) Uani 1 1 d . . .
H02 H 0.5225(15) 0.3415(15) 0.1696(13) 0.023(3) Uiso 1 1 d . . .
B B 0.25887(12) 0.33122(12) 0.22721(10) 0.0159(2) Uani 1 1 d . . .
H01 H 0.1672(14) 0.3024(14) 0.2812(11) 0.019(3) Uiso 1 1 d . . .
F1 F 0.31921(7) 0.56385(7) 0.34365(6) 0.02403(15) Uani 1 1 d . . .
F2 F 0.18509(8) 0.83138(7) 0.33626(7) 0.03030(17) Uani 1 1 d . . .
F3 F -0.01020(8) 0.92301(7) 0.20864(7) 0.03355(18) Uani 1 1 d . . .
F4 F -0.07196(8) 0.73692(8) 0.09150(6) 0.03081(17) Uani 1 1 d . . .
F5 F 0.06036(7) 0.46557(7) 0.09806(6) 0.02516(15) Uani 1 1 d . . .
F6 F 0.45227(7) 0.38714(7) 0.00883(6) 0.02479(15) Uani 1 1 d . . .
F7 F 0.53230(8) 0.24286(8) -0.19105(6) 0.03068(17) Uani 1 1 d . . .
F8 F 0.44674(8) 0.01689(7) -0.20756(6) 0.03116(17) Uani 1 1 d . . .
F9 F 0.27681(8) -0.05984(7) -0.01997(7) 0.03208(17) Uani 1 1 d . . .
F10 F 0.19225(8) 0.08334(7) 0.17809(6) 0.02716(16) Uani 1 1 d . . .
C1 C 0.59882(11) 0.28709(10) 0.30721(9) 0.0170(2) Uani 1 1 d . . .
C2 C 0.52700(11) 0.24525(11) 0.40925(9) 0.0179(2) Uani 1 1 d . . .
H2 H 0.5626 0.2194 0.4752 0.021 Uiso 1 1 calc R . .
C3 C 0.39215(11) 0.24807(10) 0.39737(9) 0.0158(2) Uani 1 1 d . . .
C4 C 0.74036(11) 0.31720(11) 0.27273(9) 0.0194(2) Uani 1 1 d . . .
C5 C 0.82311(13) 0.26151(14) 0.15035(10) 0.0267(2) Uani 1 1 d . . .
H5A H 0.8408 0.1613 0.1455 0.032 Uiso 1 1 calc R . .
H5B H 0.9150 0.2810 0.1305 0.032 Uiso 1 1 calc R . .
H5C H 0.7665 0.3065 0.0967 0.032 Uiso 1 1 calc R . .
C6 C 0.70673(14) 0.47491(13) 0.27962(14) 0.0350(3) Uani 1 1 d . . .
H6A H 0.6504 0.5170 0.2250 0.042 Uiso 1 1 calc R . .
H6B H 0.7967 0.4981 0.2606 0.042 Uiso 1 1 calc R . .
H6C H 0.6516 0.5104 0.3576 0.042 Uiso 1 1 calc R . .
C7 C 0.83087(13) 0.25081(15) 0.35611(11) 0.0302(3) Uani 1 1 d . . .
H7A H 0.7791 0.2887 0.4341 0.036 Uiso 1 1 calc R . .
H7B H 0.9226 0.2707 0.3339 0.036 Uiso 1 1 calc R . .
H7C H 0.8489 0.1505 0.3538 0.036 Uiso 1 1 calc R . .
C8 C 0.27221(11) 0.21663(11) 0.48805(9) 0.0181(2) Uani 1 1 d . . .
C9 C 0.14212(12) 0.34907(12) 0.51926(9) 0.0221(2) Uani 1 1 d . . .
H9A H 0.1731 0.4244 0.5409 0.027 Uiso 1 1 calc R . .
H9B H 0.0689 0.3319 0.5838 0.027 Uiso 1 1 calc R . .
H9C H 0.1018 0.3750 0.4529 0.027 Uiso 1 1 calc R . .
C10 C 0.22941(12) 0.09793(12) 0.44732(10) 0.0223(2) Uani 1 1 d . . .
H10A H 0.1914 0.1257 0.3800 0.027 Uiso 1 1 calc R . .
H10B H 0.1557 0.0769 0.5091 0.027 Uiso 1 1 calc R . .
H10C H 0.3139 0.0156 0.4269 0.027 Uiso 1 1 calc R . .
C11 C 0.32537(12) 0.17093(12) 0.59618(9) 0.0220(2) Uani 1 1 d . . .
H11A H 0.4095 0.0880 0.5773 0.026 Uiso 1 1 calc R . .
H11B H 0.2489 0.1502 0.6553 0.026 Uiso 1 1 calc R . .
H11C H 0.3517 0.2455 0.6249 0.026 Uiso 1 1 calc R . .
C12 C 0.20049(11) 0.49935(11) 0.21747(8) 0.0165(2) Uani 1 1 d . . .
C13 C 0.22650(11) 0.59978(11) 0.27618(9) 0.0186(2) Uani 1 1 d . . .
C14 C 0.15873(12) 0.74101(11) 0.27369(10) 0.0221(2) Uani 1 1 d . . .
C15 C 0.05947(12) 0.78779(11) 0.20992(10) 0.0235(2) Uani 1 1 d . . .
C16 C 0.02859(11) 0.69265(12) 0.15057(9) 0.0222(2) Uani 1 1 d . . .
C17 C 0.09836(11) 0.55331(11) 0.15545(9) 0.0190(2) Uani 1 1 d . . .
C18 C 0.31602(11) 0.24451(10) 0.10372(9) 0.0166(2) Uani 1 1 d . . .
C19 C 0.40299(11) 0.27743(11) 0.00516(9) 0.0188(2) Uani 1 1 d . . .
C20 C 0.44732(12) 0.20487(12) -0.09944(9) 0.0215(2) Uani 1 1 d . . .
C21 C 0.40387(12) 0.09075(11) -0.10814(9) 0.0221(2) Uani 1 1 d . . .
C22 C 0.31803(12) 0.05213(11) -0.01279(10) 0.0220(2) Uani 1 1 d . . .
C23 C 0.27588(11) 0.12841(11) 0.08964(9) 0.0192(2) 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
N1 0.0137(4) 0.0162(4) 0.0166(4) 0.0003(3) -0.0035(3) -0.0050(3)
N2 0.0151(4) 0.0191(4) 0.0158(4) 0.0016(3) -0.0032(3) -0.0065(3)
B 0.0157(5) 0.0167(5) 0.0166(5) 0.0011(4) -0.0056(4) -0.0056(4)
F1 0.0259(3) 0.0219(3) 0.0276(3) -0.0031(3) -0.0138(3) -0.0060(3)
F2 0.0314(4) 0.0196(3) 0.0396(4) -0.0080(3) -0.0059(3) -0.0089(3)
F3 0.0292(4) 0.0161(3) 0.0476(4) 0.0057(3) -0.0050(3) -0.0005(3)
F4 0.0246(3) 0.0321(4) 0.0317(4) 0.0073(3) -0.0136(3) 0.0013(3)
F5 0.0240(3) 0.0265(3) 0.0277(3) -0.0026(3) -0.0142(3) -0.0050(3)
F6 0.0303(4) 0.0243(3) 0.0222(3) 0.0007(3) -0.0026(3) -0.0152(3)
F7 0.0330(4) 0.0352(4) 0.0183(3) 0.0009(3) 0.0007(3) -0.0086(3)
F8 0.0412(4) 0.0264(4) 0.0215(3) -0.0082(3) -0.0132(3) 0.0011(3)
F9 0.0432(4) 0.0232(3) 0.0381(4) -0.0044(3) -0.0182(3) -0.0149(3)
F10 0.0338(4) 0.0275(3) 0.0265(3) 0.0019(3) -0.0061(3) -0.0197(3)
C1 0.0159(5) 0.0152(5) 0.0199(5) -0.0019(4) -0.0059(4) -0.0035(4)
C2 0.0179(5) 0.0177(5) 0.0185(5) 0.0003(4) -0.0069(4) -0.0042(4)
C3 0.0171(5) 0.0131(4) 0.0162(5) -0.0007(4) -0.0049(4) -0.0029(4)
C4 0.0160(5) 0.0204(5) 0.0230(5) -0.0017(4) -0.0048(4) -0.0069(4)
C5 0.0215(5) 0.0372(6) 0.0234(6) -0.0030(5) -0.0023(4) -0.0142(5)
C6 0.0245(6) 0.0227(6) 0.0583(9) -0.0050(6) -0.0059(6) -0.0108(5)
C7 0.0199(5) 0.0450(7) 0.0290(6) 0.0038(5) -0.0101(5) -0.0118(5)
C8 0.0175(5) 0.0187(5) 0.0173(5) 0.0019(4) -0.0039(4) -0.0049(4)
C9 0.0187(5) 0.0237(5) 0.0194(5) 0.0005(4) -0.0016(4) -0.0027(4)
C10 0.0242(5) 0.0214(5) 0.0243(5) 0.0048(4) -0.0073(4) -0.0107(4)
C11 0.0231(5) 0.0243(5) 0.0176(5) 0.0035(4) -0.0052(4) -0.0065(4)
C12 0.0150(5) 0.0181(5) 0.0153(5) 0.0008(4) -0.0019(4) -0.0050(4)
C13 0.0167(5) 0.0202(5) 0.0187(5) 0.0008(4) -0.0046(4) -0.0052(4)
C14 0.0213(5) 0.0187(5) 0.0250(5) -0.0024(4) -0.0006(4) -0.0082(4)
C15 0.0195(5) 0.0154(5) 0.0287(6) 0.0042(4) 0.0004(4) -0.0014(4)
C16 0.0168(5) 0.0249(6) 0.0209(5) 0.0054(4) -0.0042(4) -0.0019(4)
C17 0.0172(5) 0.0216(5) 0.0176(5) 0.0006(4) -0.0041(4) -0.0054(4)
C18 0.0154(5) 0.0164(5) 0.0188(5) 0.0007(4) -0.0076(4) -0.0033(4)
C19 0.0198(5) 0.0164(5) 0.0212(5) 0.0006(4) -0.0074(4) -0.0054(4)
C20 0.0208(5) 0.0229(5) 0.0172(5) 0.0017(4) -0.0046(4) -0.0018(4)
C21 0.0253(5) 0.0199(5) 0.0186(5) -0.0048(4) -0.0115(4) 0.0021(4)
C22 0.0250(5) 0.0167(5) 0.0280(6) -0.0013(4) -0.0150(5) -0.0049(4)
C23 0.0195(5) 0.0192(5) 0.0208(5) 0.0024(4) -0.0084(4) -0.0064(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.3481(13) . ?
N1 N2 1.3617(12) . ?
N1 B 1.5794(13) . ?
N2 C1 1.3407(13) . ?
B C12 1.6376(15) . ?
B C18 1.6381(15) . ?
F1 C13 1.3536(12) . ?
F2 C14 1.3412(13) . ?
F3 C15 1.3391(13) . ?
F4 C16 1.3449(13) . ?
F5 C17 1.3506(13) . ?
F6 C19 1.3629(12) . ?
F7 C20 1.3402(13) . ?
F8 C21 1.3405(12) . ?
F9 C22 1.3420(13) . ?
F10 C23 1.3434(13) . ?
C1 C2 1.3844(15) . ?
C1 C4 1.5098(14) . ?
C2 C3 1.4012(14) . ?
C3 C8 1.5191(14) . ?
C4 C7 1.5301(15) . ?
C4 C5 1.5313(15) . ?
C4 C6 1.5347(16) . ?
C8 C11 1.5369(14) . ?
C8 C10 1.5395(15) . ?
C8 C9 1.5434(14) . ?
C12 C13 1.3917(15) . ?
C12 C17 1.3936(14) . ?
C13 C14 1.3902(15) . ?
C14 C15 1.3778(17) . ?
C15 C16 1.3809(17) . ?
C16 C17 1.3807(16) . ?
C18 C19 1.3844(15) . ?
C18 C23 1.3923(15) . ?
C19 C20 1.3858(15) . ?
C20 C21 1.3795(17) . ?
C21 C22 1.3772(17) . ?
C22 C23 1.3839(16) . ?

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
C3 N1 N2 106.57(8) . . ?
C3 N1 B 134.94(9) . . ?
N2 N1 B 118.02(8) . . ?
C1 N2 N1 111.80(9) . . ?
N1 B C12 110.83(8) . . ?
N1 B C18 108.73(8) . . ?
C12 B C18 114.23(8) . . ?
N2 C1 C2 105.96(9) . . ?
N2 C1 C4 122.07(9) . . ?
C2 C1 C4 131.76(10) . . ?
C1 C2 C3 107.38(9) . . ?
N1 C3 C2 108.27(9) . . ?
N1 C3 C8 124.58(9) . . ?
C2 C3 C8 127.11(9) . . ?
C1 C4 C7 109.52(9) . . ?
C1 C4 C5 111.07(9) . . ?
C7 C4 C5 109.52(9) . . ?
C1 C4 C6 107.30(9) . . ?
C7 C4 C6 109.65(10) . . ?
C5 C4 C6 109.75(10) . . ?
C3 C8 C11 108.74(8) . . ?
C3 C8 C10 111.49(9) . . ?
C11 C8 C10 107.71(9) . . ?
C3 C8 C9 109.32(8) . . ?
C11 C8 C9 108.51(9) . . ?
C10 C8 C9 110.98(9) . . ?
C13 C12 C17 113.63(9) . . ?
C13 C12 B 127.61(9) . . ?
C17 C12 B 118.22(9) . . ?
F1 C13 C14 115.17(9) . . ?
F1 C13 C12 120.86(9) . . ?
C14 C13 C12 123.94(10) . . ?
F2 C14 C15 119.84(10) . . ?
F2 C14 C13 120.53(10) . . ?
C15 C14 C13 119.58(10) . . ?
F3 C15 C14 120.74(11) . . ?
F3 C15 C16 120.22(11) . . ?
C14 C15 C16 118.99(10) . . ?
F4 C16 C17 120.99(10) . . ?
F4 C16 C15 119.46(10) . . ?
C17 C16 C15 119.53(10) . . ?
F5 C17 C16 116.54(9) . . ?
F5 C17 C12 119.10(9) . . ?
C16 C17 C12 124.33(10) . . ?
C19 C18 C23 113.73(9) . . ?
C19 C18 B 125.48(9) . . ?
C23 C18 B 120.78(9) . . ?
F6 C19 C18 119.24(9) . . ?
F6 C19 C20 116.06(10) . . ?
C18 C19 C20 124.69(10) . . ?
F7 C20 C21 119.90(10) . . ?
F7 C20 C19 121.18(10) . . ?
C21 C20 C19 118.92(10) . . ?
F8 C21 C22 120.40(10) . . ?
F8 C21 C20 120.45(11) . . ?
C22 C21 C20 119.14(10) . . ?
F9 C22 C21 119.59(10) . . ?
F9 C22 C23 120.61(11) . . ?
C21 C22 C23 119.80(10) . . ?
F10 C23 C22 115.76(10) . . ?
F10 C23 C18 120.52(9) . . ?
C22 C23 C18 123.72(10) . . ?

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
C3 N1 N2 C1 -1.19(11) . . . . ?
B N1 N2 C1 172.09(8) . . . . ?
C3 N1 B C12 103.65(12) . . . . ?
N2 N1 B C12 -67.23(11) . . . . ?
C3 N1 B C18 -130.00(11) . . . . ?
N2 N1 B C18 59.12(11) . . . . ?
N1 N2 C1 C2 1.49(11) . . . . ?
N1 N2 C1 C4 -173.77(9) . . . . ?
N2 C1 C2 C3 -1.18(11) . . . . ?
C4 C1 C2 C3 173.43(10) . . . . ?
N2 N1 C3 C2 0.39(11) . . . . ?
B N1 C3 C2 -171.22(10) . . . . ?
N2 N1 C3 C8 178.17(9) . . . . ?
B N1 C3 C8 6.56(17) . . . . ?
C1 C2 C3 N1 0.50(12) . . . . ?
C1 C2 C3 C8 -177.21(9) . . . . ?
N2 C1 C4 C7 -167.49(10) . . . . ?
C2 C1 C4 C7 18.62(16) . . . . ?
N2 C1 C4 C5 -46.40(13) . . . . ?
C2 C1 C4 C5 139.72(12) . . . . ?
N2 C1 C4 C6 73.55(13) . . . . ?
C2 C1 C4 C6 -100.34(14) . . . . ?
N1 C3 C8 C11 179.06(9) . . . . ?
C2 C3 C8 C11 -3.58(14) . . . . ?
N1 C3 C8 C10 60.46(13) . . . . ?
C2 C3 C8 C10 -122.19(11) . . . . ?
N1 C3 C8 C9 -62.63(13) . . . . ?
C2 C3 C8 C9 114.73(11) . . . . ?
N1 B C12 C13 -13.83(14) . . . . ?
C18 B C12 C13 -137.06(10) . . . . ?
N1 B C12 C17 175.12(9) . . . . ?
C18 B C12 C17 51.88(12) . . . . ?
C17 C12 C13 F1 177.69(9) . . . . ?
B C12 C13 F1 6.29(16) . . . . ?
C17 C12 C13 C14 -0.36(15) . . . . ?
B C12 C13 C14 -171.76(10) . . . . ?
F1 C13 C14 F2 -0.86(15) . . . . ?
C12 C13 C14 F2 177.29(10) . . . . ?
F1 C13 C14 C15 -178.27(9) . . . . ?
C12 C13 C14 C15 -0.11(17) . . . . ?
F2 C14 C15 F3 0.71(16) . . . . ?
C13 C14 C15 F3 178.14(10) . . . . ?
F2 C14 C15 C16 -176.83(10) . . . . ?
C13 C14 C15 C16 0.59(16) . . . . ?
F3 C15 C16 F4 0.01(16) . . . . ?
C14 C15 C16 F4 177.57(10) . . . . ?
F3 C15 C16 C17 -178.13(10) . . . . ?
C14 C15 C16 C17 -0.57(16) . . . . ?
F4 C16 C17 F5 0.12(15) . . . . ?
C15 C16 C17 F5 178.23(9) . . . . ?
F4 C16 C17 C12 -178.04(10) . . . . ?
C15 C16 C17 C12 0.07(17) . . . . ?
C13 C12 C17 F5 -177.73(9) . . . . ?
B C12 C17 F5 -5.46(14) . . . . ?
C13 C12 C17 C16 0.39(16) . . . . ?
B C12 C17 C16 172.66(10) . . . . ?
N1 B C18 C19 -80.07(12) . . . . ?
C12 B C18 C19 44.29(14) . . . . ?
N1 B C18 C23 101.31(11) . . . . ?
C12 B C18 C23 -134.33(10) . . . . ?
C23 C18 C19 F6 -178.42(9) . . . . ?
B C18 C19 F6 2.87(15) . . . . ?
C23 C18 C19 C20 0.46(15) . . . . ?
B C18 C19 C20 -178.26(10) . . . . ?
F6 C19 C20 F7 -0.76(15) . . . . ?
C18 C19 C20 F7 -179.67(10) . . . . ?
F6 C19 C20 C21 178.51(9) . . . . ?
C18 C19 C20 C21 -0.39(17) . . . . ?
F7 C20 C21 F8 0.38(16) . . . . ?
C19 C20 C21 F8 -178.90(9) . . . . ?
F7 C20 C21 C22 179.18(9) . . . . ?
C19 C20 C21 C22 -0.10(16) . . . . ?
F8 C21 C22 F9 -0.29(15) . . . . ?
C20 C21 C22 F9 -179.10(9) . . . . ?
F8 C21 C22 C23 179.28(9) . . . . ?
C20 C21 C22 C23 0.47(16) . . . . ?
F9 C22 C23 F10 -0.47(15) . . . . ?
C21 C22 C23 F10 179.97(9) . . . . ?
F9 C22 C23 C18 179.16(9) . . . . ?
C21 C22 C23 C18 -0.40(17) . . . . ?
C19 C18 C23 F10 179.56(9) . . . . ?
B C18 C23 F10 -1.66(15) . . . . ?
C19 C18 C23 C22 -0.05(15) . . . . ?
B C18 C23 C22 178.73(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        72.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.044
#=============================================================================
# end of cif data for "eileen01" (compound trans-5)
#=============================================================================
#=============================================================================
# cif data for "eileen05" (compound 6)
#=============================================================================

data_eileen05
_database_code_depnum_ccdc_archive 'CCDC 796426'
#TrackingRef 'eileen-final.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 B F10 N2'
_chemical_formula_weight         567.30

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 0.0016 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6918(2)
_cell_length_b                   10.6951(2)
_cell_length_c                   13.4413(4)
_cell_angle_alpha                70.662(2)
_cell_angle_beta                 88.369(2)
_cell_angle_gamma                84.317(2)
_cell_volume                     1308.17(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17472
_cell_measurement_theta_min      2.6420
_cell_measurement_theta_max      29.2196

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99295
_exptl_absorpt_correction_T_max  1.00000
_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)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46023
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5970
_reflns_number_gt                4179
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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^)+(0.0430P)^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    
;
The hydrogen of the C2 atom was refined freely.
The methyls were refined using a rigid model, others riding.
;
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5970
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_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 0.27716(13) 0.45559(13) 0.75363(10) 0.0167(3) Uani 1 1 d . . .
N1 N 0.28110(9) 0.56484(9) 0.79192(7) 0.0170(2) Uani 1 1 d . . .
N2 N 0.15220(9) 0.60278(9) 0.82989(8) 0.0177(2) Uani 1 1 d . . .
F1 F 0.10489(7) 0.67280(6) 0.60602(5) 0.02504(17) Uani 1 1 d . . .
F2 F -0.14155(7) 0.65177(7) 0.53199(6) 0.02805(17) Uani 1 1 d . . .
F3 F -0.24626(7) 0.41222(7) 0.58664(6) 0.02908(18) Uani 1 1 d . . .
F4 F -0.09901(7) 0.19128(7) 0.71540(6) 0.02814(18) Uani 1 1 d . . .
F5 F 0.14985(7) 0.20907(6) 0.78902(5) 0.02364(16) Uani 1 1 d . . .
F6 F 0.40206(7) 0.30544(7) 0.95325(5) 0.02778(17) Uani 1 1 d . . .
F7 F 0.59269(7) 0.09530(7) 0.98884(6) 0.03126(18) Uani 1 1 d . . .
F8 F 0.69421(7) 0.01807(7) 0.82623(7) 0.0347(2) Uani 1 1 d . . .
F9 F 0.60438(7) 0.15376(7) 0.62615(6) 0.03376(19) Uani 1 1 d . . .
F10 F 0.41057(7) 0.36267(7) 0.58993(5) 0.02666(17) Uani 1 1 d . . .
C1 C 0.17698(11) 0.69143(11) 0.87321(9) 0.0163(2) Uani 1 1 d . . .
C2 C 0.31864(12) 0.71789(12) 0.86162(9) 0.0177(2) Uani 1 1 d . . .
H2 H 0.3604(12) 0.7782(12) 0.8832(10) 0.020(3) Uiso 1 1 d . . .
C3 C 0.38275(11) 0.63969(11) 0.80963(9) 0.0160(2) Uani 1 1 d . . .
C4 C 0.06383(12) 0.75687(11) 0.92441(9) 0.0185(3) Uani 1 1 d . . .
C5 C -0.07736(12) 0.71376(14) 0.90970(12) 0.0332(3) Uani 1 1 d . . .
H5A H -0.0974 0.7381 0.8342 0.040 Uiso 1 1 calc R . .
H5B H -0.1490 0.7584 0.9425 0.040 Uiso 1 1 calc R . .
H5C H -0.0765 0.6171 0.9429 0.040 Uiso 1 1 calc R . .
C6 C 0.06209(14) 0.90793(12) 0.87398(10) 0.0287(3) Uani 1 1 d . . .
H6A H 0.1517 0.9359 0.8858 0.034 Uiso 1 1 calc R . .
H6B H -0.0117 0.9516 0.9058 0.034 Uiso 1 1 calc R . .
H6C H 0.0451 0.9331 0.7980 0.034 Uiso 1 1 calc R . .
C7 C 0.09551(13) 0.71848(13) 1.04233(10) 0.0277(3) Uani 1 1 d . . .
H7A H 0.0876 0.6231 1.0766 0.033 Uiso 1 1 calc R . .
H7B H 0.0293 0.7695 1.0740 0.033 Uiso 1 1 calc R . .
H7C H 0.1899 0.7382 1.0518 0.033 Uiso 1 1 calc R . .
C8 C 0.52673(11) 0.64968(11) 0.75981(9) 0.0177(2) Uani 1 1 d . . .
C9 C 0.58075(12) 0.77785(12) 0.76457(10) 0.0222(3) Uani 1 1 d . . .
H9A H 0.5144 0.8541 0.7295 0.027 Uiso 1 1 calc R . .
H9B H 0.6705 0.7897 0.7288 0.027 Uiso 1 1 calc R . .
H9C H 0.5919 0.7715 0.8384 0.027 Uiso 1 1 calc R . .
C10 C 0.63300(12) 0.53370(12) 0.81841(10) 0.0235(3) Uani 1 1 d . . .
H10A H 0.6279 0.5194 0.8943 0.028 Uiso 1 1 calc R . .
H10B H 0.7265 0.5552 0.7931 0.028 Uiso 1 1 calc R . .
H10C H 0.6124 0.4527 0.8052 0.028 Uiso 1 1 calc R . .
C11 C 0.51595(12) 0.66142(12) 0.64316(9) 0.0238(3) Uani 1 1 d . . .
H11A H 0.4874 0.5784 0.6380 0.029 Uiso 1 1 calc R . .
H11B H 0.6064 0.6780 0.6094 0.029 Uiso 1 1 calc R . .
H11C H 0.4472 0.7353 0.6076 0.029 Uiso 1 1 calc R . .
C12 C 0.13655(11) 0.44237(11) 0.70361(9) 0.0167(2) Uani 1 1 d . . .
C13 C 0.05709(12) 0.55198(11) 0.63716(9) 0.0181(3) Uani 1 1 d . . .
C14 C -0.06951(12) 0.54318(11) 0.59774(9) 0.0195(3) Uani 1 1 d . . .
C15 C -0.12265(11) 0.42139(12) 0.62414(9) 0.0200(3) Uani 1 1 d . . .
C16 C -0.04687(12) 0.30970(11) 0.68848(9) 0.0195(3) Uani 1 1 d . . .
C17 C 0.08084(11) 0.32150(11) 0.72546(9) 0.0178(3) Uani 1 1 d . . .
C18 C 0.40009(11) 0.34248(11) 0.76989(9) 0.0171(2) Uani 1 1 d . . .
C19 C 0.44964(12) 0.27031(11) 0.87032(9) 0.0191(3) Uani 1 1 d . . .
C20 C 0.54707(12) 0.16175(11) 0.89034(10) 0.0217(3) Uani 1 1 d . . .
C21 C 0.59894(12) 0.12256(12) 0.80774(11) 0.0239(3) Uani 1 1 d . . .
C22 C 0.55274(12) 0.19122(12) 0.70629(10) 0.0229(3) Uani 1 1 d . . .
C23 C 0.45399(12) 0.29778(11) 0.68953(9) 0.0186(3) Uani 1 1 d . . .
C24 C 0.28812(15) 0.03912(15) 0.59146(12) 0.0428(4) Uani 1 1 d . . .
H24A H 0.2543 0.1223 0.6035 0.051 Uiso 1 1 calc R . .
H24B H 0.3838 0.0444 0.5659 0.051 Uiso 1 1 calc R . .
H24C H 0.2851 -0.0353 0.6576 0.051 Uiso 1 1 calc R . .
C25 C 0.19710(14) 0.01746(14) 0.50985(11) 0.0359(3) Uani 1 1 d . . .
H25A H 0.2036 0.0915 0.4426 0.043 Uiso 1 1 calc R . .
H25B H 0.2330 -0.0660 0.4974 0.043 Uiso 1 1 calc R . .
C26 C 0.04636(13) 0.00920(13) 0.54113(10) 0.0270(3) Uani 1 1 d . . .
H26A H 0.0113 0.0917 0.5554 0.032 Uiso 1 1 calc R . .
H26B H 0.0398 -0.0662 0.6075 0.032 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 0.0183(7) 0.0168(7) 0.0132(6) -0.0027(5) 0.0033(5) -0.0025(5)
N1 0.0140(5) 0.0186(5) 0.0192(5) -0.0078(4) 0.0007(4) 0.0002(4)
N2 0.0136(5) 0.0190(5) 0.0213(5) -0.0085(4) 0.0009(4) 0.0013(4)
F1 0.0264(4) 0.0153(3) 0.0301(4) -0.0023(3) -0.0029(3) -0.0033(3)
F2 0.0230(4) 0.0259(4) 0.0278(4) -0.0002(3) -0.0061(3) 0.0040(3)
F3 0.0181(4) 0.0357(4) 0.0338(4) -0.0110(3) -0.0060(3) -0.0043(3)
F4 0.0246(4) 0.0217(4) 0.0393(4) -0.0101(3) -0.0008(3) -0.0077(3)
F5 0.0217(4) 0.0159(4) 0.0298(4) -0.0036(3) -0.0025(3) 0.0012(3)
F6 0.0343(4) 0.0313(4) 0.0178(4) -0.0089(3) 0.0003(3) -0.0005(3)
F7 0.0345(4) 0.0230(4) 0.0306(4) 0.0001(3) -0.0147(3) -0.0034(3)
F8 0.0232(4) 0.0206(4) 0.0603(5) -0.0148(4) -0.0092(4) 0.0067(3)
F9 0.0291(4) 0.0386(5) 0.0429(5) -0.0286(4) 0.0037(3) 0.0053(3)
F10 0.0298(4) 0.0325(4) 0.0187(4) -0.0117(3) -0.0024(3) 0.0042(3)
C1 0.0170(6) 0.0139(6) 0.0166(6) -0.0037(5) -0.0017(5) 0.0010(5)
C2 0.0179(6) 0.0171(6) 0.0190(6) -0.0068(5) -0.0020(5) -0.0023(5)
C3 0.0148(6) 0.0161(6) 0.0152(6) -0.0029(5) -0.0037(4) -0.0001(5)
C4 0.0168(6) 0.0183(6) 0.0210(6) -0.0085(5) 0.0003(5) 0.0017(5)
C5 0.0167(7) 0.0388(8) 0.0530(9) -0.0282(7) 0.0023(6) 0.0016(6)
C6 0.0339(8) 0.0202(7) 0.0288(7) -0.0066(6) 0.0051(6) 0.0057(6)
C7 0.0277(7) 0.0307(7) 0.0225(7) -0.0086(6) 0.0028(5) 0.0064(6)
C8 0.0139(6) 0.0193(6) 0.0191(6) -0.0056(5) 0.0001(5) -0.0009(5)
C9 0.0179(6) 0.0235(7) 0.0237(6) -0.0056(5) 0.0003(5) -0.0028(5)
C10 0.0162(6) 0.0226(7) 0.0288(7) -0.0049(5) -0.0004(5) -0.0005(5)
C11 0.0222(6) 0.0275(7) 0.0221(6) -0.0086(5) 0.0048(5) -0.0047(5)
C12 0.0177(6) 0.0178(6) 0.0160(6) -0.0081(5) 0.0026(5) -0.0005(5)
C13 0.0207(6) 0.0155(6) 0.0191(6) -0.0070(5) 0.0035(5) -0.0026(5)
C14 0.0196(6) 0.0208(6) 0.0154(6) -0.0037(5) -0.0009(5) 0.0038(5)
C15 0.0144(6) 0.0293(7) 0.0192(6) -0.0115(5) 0.0008(5) -0.0032(5)
C16 0.0209(6) 0.0183(6) 0.0221(6) -0.0099(5) 0.0048(5) -0.0058(5)
C17 0.0187(6) 0.0164(6) 0.0179(6) -0.0063(5) 0.0016(5) 0.0026(5)
C18 0.0165(6) 0.0160(6) 0.0203(6) -0.0074(5) -0.0003(5) -0.0029(5)
C19 0.0202(6) 0.0188(6) 0.0198(6) -0.0078(5) 0.0006(5) -0.0039(5)
C20 0.0204(6) 0.0169(6) 0.0250(7) -0.0017(5) -0.0078(5) -0.0052(5)
C21 0.0151(6) 0.0148(6) 0.0417(8) -0.0097(6) -0.0052(5) 0.0016(5)
C22 0.0180(6) 0.0254(7) 0.0314(7) -0.0180(6) 0.0025(5) -0.0022(5)
C23 0.0181(6) 0.0187(6) 0.0195(6) -0.0068(5) -0.0025(5) -0.0020(5)
C24 0.0360(8) 0.0380(9) 0.0462(9) -0.0031(7) -0.0065(7) -0.0004(7)
C25 0.0362(8) 0.0344(8) 0.0365(8) -0.0119(7) 0.0053(7) -0.0017(6)
C26 0.0346(8) 0.0215(7) 0.0232(7) -0.0068(5) 0.0036(5) 0.0021(6)

_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 N1 1.4281(16) . ?
B C12 1.5756(18) . ?
B C18 1.5764(17) . ?
N1 C3 1.4013(14) . ?
N1 N2 1.4094(12) . ?
N2 C1 1.3094(14) . ?
F1 C13 1.3449(13) . ?
F2 C14 1.3461(13) . ?
F3 C15 1.3376(13) . ?
F4 C16 1.3428(13) . ?
F5 C17 1.3476(13) . ?
F6 C19 1.3453(13) . ?
F7 C20 1.3421(13) . ?
F8 C21 1.3372(13) . ?
F9 C22 1.3368(13) . ?
F10 C23 1.3454(13) . ?
C1 C2 1.4230(16) . ?
C1 C4 1.5132(15) . ?
C2 C3 1.3541(16) . ?
C3 C8 1.5284(15) . ?
C4 C5 1.5248(17) . ?
C4 C6 1.5297(16) . ?
C4 C7 1.5320(17) . ?
C8 C9 1.5360(16) . ?
C8 C11 1.5367(16) . ?
C8 C10 1.5382(16) . ?
C12 C17 1.3881(16) . ?
C12 C13 1.3899(16) . ?
C13 C14 1.3741(16) . ?
C14 C15 1.3799(16) . ?
C15 C16 1.3757(17) . ?
C16 C17 1.3793(16) . ?
C18 C19 1.3864(16) . ?
C18 C23 1.3887(16) . ?
C19 C20 1.3794(16) . ?
C20 C21 1.3769(18) . ?
C21 C22 1.3804(18) . ?
C22 C23 1.3754(16) . ?
C24 C25 1.516(2) . ?
C25 C26 1.5117(18) . ?
C26 C26 1.518(3) 2_556 ?

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
N1 B C12 117.14(10) . . ?
N1 B C18 123.00(11) . . ?
C12 B C18 119.56(10) . . ?
C3 N1 N2 109.85(8) . . ?
C3 N1 B 136.66(9) . . ?
N2 N1 B 113.26(9) . . ?
C1 N2 N1 105.58(9) . . ?
N2 C1 C2 111.09(10) . . ?
N2 C1 C4 122.07(10) . . ?
C2 C1 C4 126.81(10) . . ?
C3 C2 C1 107.41(10) . . ?
C2 C3 N1 105.99(9) . . ?
C2 C3 C8 127.42(10) . . ?
N1 C3 C8 125.49(9) . . ?
C1 C4 C5 110.97(10) . . ?
C1 C4 C6 108.59(9) . . ?
C5 C4 C6 109.58(10) . . ?
C1 C4 C7 109.21(9) . . ?
C5 C4 C7 109.54(10) . . ?
C6 C4 C7 108.91(10) . . ?
C3 C8 C9 107.87(9) . . ?
C3 C8 C11 109.66(9) . . ?
C9 C8 C11 107.84(9) . . ?
C3 C8 C10 113.34(9) . . ?
C9 C8 C10 106.99(10) . . ?
C11 C8 C10 110.92(9) . . ?
C17 C12 C13 115.23(10) . . ?
C17 C12 B 122.53(10) . . ?
C13 C12 B 122.20(10) . . ?
F1 C13 C14 116.89(10) . . ?
F1 C13 C12 120.18(10) . . ?
C14 C13 C12 122.90(11) . . ?
F2 C14 C13 120.77(10) . . ?
F2 C14 C15 119.42(10) . . ?
C13 C14 C15 119.81(11) . . ?
F3 C15 C16 120.46(10) . . ?
F3 C15 C14 120.13(10) . . ?
C16 C15 C14 119.41(11) . . ?
F4 C16 C15 119.57(10) . . ?
F4 C16 C17 121.03(11) . . ?
C15 C16 C17 119.39(11) . . ?
F5 C17 C16 116.83(10) . . ?
F5 C17 C12 119.91(10) . . ?
C16 C17 C12 123.21(11) . . ?
C19 C18 C23 115.64(10) . . ?
C19 C18 B 120.35(10) . . ?
C23 C18 B 123.57(10) . . ?
F6 C19 C20 117.33(10) . . ?
F6 C19 C18 119.80(10) . . ?
C20 C19 C18 122.86(11) . . ?
F7 C20 C21 119.89(11) . . ?
F7 C20 C19 120.82(11) . . ?
C21 C20 C19 119.29(11) . . ?
F8 C21 C20 119.74(11) . . ?
F8 C21 C22 120.26(11) . . ?
C20 C21 C22 119.99(11) . . ?
F9 C22 C23 121.08(11) . . ?
F9 C22 C21 119.83(11) . . ?
C23 C22 C21 119.09(11) . . ?
F10 C23 C22 117.84(10) . . ?
F10 C23 C18 119.04(10) . . ?
C22 C23 C18 123.11(11) . . ?
C26 C25 C24 113.78(12) . . ?
C25 C26 C26 114.23(13) . 2_556 ?

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
C12 B N1 C3 -155.05(12) . . . . ?
C18 B N1 C3 31.4(2) . . . . ?
C12 B N1 N2 31.10(14) . . . . ?
C18 B N1 N2 -142.49(10) . . . . ?
C3 N1 N2 C1 -3.02(12) . . . . ?
B N1 N2 C1 172.51(10) . . . . ?
N1 N2 C1 C2 2.29(12) . . . . ?
N1 N2 C1 C4 -179.63(9) . . . . ?
N2 C1 C2 C3 -0.76(14) . . . . ?
C4 C1 C2 C3 -178.74(11) . . . . ?
C1 C2 C3 N1 -1.14(12) . . . . ?
C1 C2 C3 C8 167.33(11) . . . . ?
N2 N1 C3 C2 2.56(12) . . . . ?
B N1 C3 C2 -171.44(13) . . . . ?
N2 N1 C3 C8 -166.19(10) . . . . ?
B N1 C3 C8 19.8(2) . . . . ?
N2 C1 C4 C5 -4.58(16) . . . . ?
C2 C1 C4 C5 173.19(12) . . . . ?
N2 C1 C4 C6 -125.09(12) . . . . ?
C2 C1 C4 C6 52.68(15) . . . . ?
N2 C1 C4 C7 116.27(12) . . . . ?
C2 C1 C4 C7 -65.96(15) . . . . ?
C2 C3 C8 C9 -7.98(16) . . . . ?
N1 C3 C8 C9 158.37(10) . . . . ?
C2 C3 C8 C11 -125.17(12) . . . . ?
N1 C3 C8 C11 41.17(15) . . . . ?
C2 C3 C8 C10 110.28(13) . . . . ?
N1 C3 C8 C10 -83.38(14) . . . . ?
N1 B C12 C17 -136.30(11) . . . . ?
C18 B C12 C17 37.52(16) . . . . ?
N1 B C12 C13 41.45(15) . . . . ?
C18 B C12 C13 -144.73(11) . . . . ?
C17 C12 C13 F1 -176.24(9) . . . . ?
B C12 C13 F1 5.86(16) . . . . ?
C17 C12 C13 C14 1.74(16) . . . . ?
B C12 C13 C14 -176.17(11) . . . . ?
F1 C13 C14 F2 -0.68(16) . . . . ?
C12 C13 C14 F2 -178.72(10) . . . . ?
F1 C13 C14 C15 178.13(10) . . . . ?
C12 C13 C14 C15 0.08(17) . . . . ?
F2 C14 C15 F3 -1.63(16) . . . . ?
C13 C14 C15 F3 179.54(10) . . . . ?
F2 C14 C15 C16 177.82(10) . . . . ?
C13 C14 C15 C16 -1.01(17) . . . . ?
F3 C15 C16 F4 -1.38(16) . . . . ?
C14 C15 C16 F4 179.17(10) . . . . ?
F3 C15 C16 C17 179.46(10) . . . . ?
C14 C15 C16 C17 0.01(17) . . . . ?
F4 C16 C17 F5 0.20(16) . . . . ?
C15 C16 C17 F5 179.35(10) . . . . ?
F4 C16 C17 C12 -177.16(10) . . . . ?
C15 C16 C17 C12 1.99(17) . . . . ?
C13 C12 C17 F5 179.93(9) . . . . ?
B C12 C17 F5 -2.17(16) . . . . ?
C13 C12 C17 C16 -2.79(16) . . . . ?
B C12 C17 C16 175.11(10) . . . . ?
N1 B C18 C19 55.68(16) . . . . ?
C12 B C18 C19 -117.77(12) . . . . ?
N1 B C18 C23 -132.23(12) . . . . ?
C12 B C18 C23 54.33(16) . . . . ?
C23 C18 C19 F6 -179.24(10) . . . . ?
B C18 C19 F6 -6.54(16) . . . . ?
C23 C18 C19 C20 0.60(17) . . . . ?
B C18 C19 C20 173.30(11) . . . . ?
F6 C19 C20 F7 -0.56(16) . . . . ?
C18 C19 C20 F7 179.60(10) . . . . ?
F6 C19 C20 C21 -179.79(10) . . . . ?
C18 C19 C20 C21 0.36(18) . . . . ?
F7 C20 C21 F8 0.24(17) . . . . ?
C19 C20 C21 F8 179.49(10) . . . . ?
F7 C20 C21 C22 -179.64(10) . . . . ?
C19 C20 C21 C22 -0.39(18) . . . . ?
F8 C21 C22 F9 -0.58(17) . . . . ?
C20 C21 C22 F9 179.30(11) . . . . ?
F8 C21 C22 C23 179.56(10) . . . . ?
C20 C21 C22 C23 -0.56(18) . . . . ?
F9 C22 C23 F10 0.32(17) . . . . ?
C21 C22 C23 F10 -179.82(10) . . . . ?
F9 C22 C23 C18 -178.23(10) . . . . ?
C21 C22 C23 C18 1.63(18) . . . . ?
C19 C18 C23 F10 179.85(10) . . . . ?
B C18 C23 F10 7.42(17) . . . . ?
C19 C18 C23 C22 -1.61(17) . . . . ?
B C18 C23 C22 -174.05(11) . . . . ?
C24 C25 C26 C26 178.62(14) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.037
#=============================================================================
# end of cif data for "eileen05" (compound 6)
#=============================================================================
#=============================================================================
# end of cif file
#=============================================================================