# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- cif.txt'

#============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'Prof. Zhen Shen'
_publ_contact_author_address     
;
Coordination Chemistry Institute and the State Key Laboratory of Coordination Chemistry,
Nanjing University,
Nanjing 210093, P. R.China
;
_publ_contact_author_email       zshen@nju.edu.cn
_publ_contact_author_fax         '86 25 83314502'
_publ_contact_author_phone       '86 25 83686679'

_publ_contact_letter             
;
Please assign the CCDC number for this data and inform me to the email: zshen@nju.edu.cn
Thanks a lot for your kind help.
;
#============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
Specific Fe (III)-induced turn off through-bond energy transfer and its application in live cell imaging

;
loop_
_publ_author_name
_publ_author_address
'Xingyu Qu'
; State Key Laboratory of Coordination Chemistry,
Nanjing National Laboratory of Microstructures,
Nanjing University,
Nanjing 210093, P. R.China
;
'Xiaoning Ji'
; State Key Laboratory of Coordination Chemistry,
Nanjing National Laboratory of Microstructures,
Nanjing University,
Nanjing 210093, P. R.China
;
'Huachao Chen'
; State Key Laboratory of Coordination Chemistry,
Nanjing National Laboratory of Microstructures,
Nanjing University,
Nanjing 210093, P. R.China
;
'Zhen Shen'
; State Key Laboratory of Coordination Chemistry,
Nanjing National Laboratory of Microstructures,
Nanjing University,
Nanjing 210093, P. R.China
;

#============================================================================
data_1
_database_code_depnum_ccdc_archive 'CCDC 856179'
#TrackingRef '- cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
8[5-(quinolin-2-yl)thiophene]-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
;
_chemical_name_common            
;
8(5-(quinolin-2-yl)thiophene)-4,4-difluoro-1,3,5,7-
tetramethyl-4-bora-3a,4a-diaz
;
_chemical_melting_point          >250
_chemical_formula_moiety         'C26 H22 B F2 N3 S'
_chemical_formula_sum            'C26 H22 B F2 N3 S'
_chemical_formula_weight         457.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.0905(14)
_cell_length_b                   10.5629(9)
_cell_length_c                   13.9165(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.691(2)
_cell_angle_gamma                90.00
_cell_volume                     2265.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10594
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         28.31
_reflns_number_total             5576
_reflns_number_gt                4427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0527P)^2^+0.5818P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.12248(11) 0.60464(18) 0.16915(13) 0.0262(4) Uani 1 1 d . . .
C1 C 0.17725(10) 0.42649(15) 0.29853(12) 0.0294(3) Uani 1 1 d . . .
C2 C 0.25666(11) 0.37784(16) 0.35601(12) 0.0311(3) Uani 1 1 d . . .
H2 H 0.2638 0.3103 0.4005 0.037 Uiso 1 1 calc R . .
C3 C 0.32290(10) 0.44630(15) 0.33597(11) 0.0257(3) Uani 1 1 d . . .
C4 C 0.28179(9) 0.53886(14) 0.26338(10) 0.0217(3) Uani 1 1 d . . .
C5 C 0.31555(9) 0.63114(14) 0.21267(10) 0.0213(3) Uani 1 1 d . . .
C6 C 0.26127(9) 0.70668(14) 0.13854(11) 0.0232(3) Uani 1 1 d . . .
C7 C 0.27908(10) 0.80272(16) 0.07484(12) 0.0296(3) Uani 1 1 d . . .
C8 C 0.19972(11) 0.84216(18) 0.01451(13) 0.0383(4) Uani 1 1 d . . .
H8 H 0.1909 0.9041 -0.0349 0.046 Uiso 1 1 calc R . .
C9 C 0.13426(11) 0.77383(17) 0.03968(13) 0.0345(4) Uani 1 1 d . . .
C10 C 0.08812(12) 0.3831(2) 0.29592(15) 0.0445(5) Uani 1 1 d . . .
H10A H 0.0550 0.4539 0.3078 0.067 Uiso 1 1 calc R . .
H10B H 0.0921 0.3203 0.3469 0.067 Uiso 1 1 calc R . .
H10C H 0.0601 0.3473 0.2313 0.067 Uiso 1 1 calc R . .
C11 C 0.41721(10) 0.42064(16) 0.38161(12) 0.0306(3) Uani 1 1 d . . .
H11A H 0.4243 0.3532 0.4295 0.046 Uiso 1 1 calc R . .
H11B H 0.4451 0.4956 0.4147 0.046 Uiso 1 1 calc R . .
H11C H 0.4429 0.3967 0.3300 0.046 Uiso 1 1 calc R . .
C12 C 0.36489(11) 0.85203(18) 0.07031(14) 0.0392(4) Uani 1 1 d . . .
H12A H 0.3560 0.9229 0.0253 0.059 Uiso 1 1 calc R . .
H12B H 0.3954 0.7865 0.0467 0.059 Uiso 1 1 calc R . .
H12C H 0.3983 0.8784 0.1360 0.059 Uiso 1 1 calc R . .
C13 C 0.03887(12) 0.7825(2) -0.00671(16) 0.0488(5) Uani 1 1 d . . .
H13A H 0.0166 0.7008 -0.0315 0.073 Uiso 1 1 calc R . .
H13B H 0.0268 0.8419 -0.0612 0.073 Uiso 1 1 calc R . .
H13C H 0.0117 0.8104 0.0426 0.073 Uiso 1 1 calc R . .
C14 C 0.41111(9) 0.64876(14) 0.23998(10) 0.0220(3) Uani 1 1 d . . .
C15 C 0.46989(10) 0.59390(15) 0.19927(12) 0.0271(3) Uani 1 1 d . . .
H15 H 0.4548 0.5381 0.1453 0.032 Uiso 1 1 calc R . .
C16 C 0.55636(10) 0.63100(15) 0.24792(12) 0.0275(3) Uani 1 1 d . . .
H16 H 0.6040 0.6014 0.2295 0.033 Uiso 1 1 calc R . .
C17 C 0.56277(9) 0.71445(14) 0.32447(11) 0.0214(3) Uani 1 1 d . . .
C18 C 0.63895(9) 0.77851(13) 0.38927(10) 0.0210(3) Uani 1 1 d . . .
C19 C 0.72327(9) 0.75422(15) 0.38026(11) 0.0251(3) Uani 1 1 d . . .
H19 H 0.7313 0.6954 0.3340 0.030 Uiso 1 1 calc R . .
C20 C 0.79211(9) 0.81854(15) 0.44053(11) 0.0271(3) Uani 1 1 d . . .
H20 H 0.8476 0.8042 0.4352 0.033 Uiso 1 1 calc R . .
C21 C 0.77924(9) 0.90711(15) 0.51112(11) 0.0251(3) Uani 1 1 d . . .
C22 C 0.84723(11) 0.97534(17) 0.57793(12) 0.0340(4) Uani 1 1 d . . .
H22 H 0.9042 0.9626 0.5770 0.041 Uiso 1 1 calc R . .
C23 C 0.82967(12) 1.05997(19) 0.64391(14) 0.0426(4) Uani 1 1 d . . .
H23 H 0.8747 1.1044 0.6878 0.051 Uiso 1 1 calc R . .
C24 C 0.74361(12) 1.08013(18) 0.64555(14) 0.0405(4) Uani 1 1 d . . .
H24 H 0.7324 1.1386 0.6902 0.049 Uiso 1 1 calc R . .
C25 C 0.67636(11) 1.01511(16) 0.58251(12) 0.0314(4) Uani 1 1 d . . .
H25 H 0.6198 1.0295 0.5843 0.038 Uiso 1 1 calc R . .
C26 C 0.69281(9) 0.92592(14) 0.51455(11) 0.0230(3) Uani 1 1 d . . .
F1 F 0.06456(6) 0.52746(9) 0.10112(7) 0.0348(2) Uani 1 1 d . . .
F2 F 0.07715(6) 0.67670(10) 0.22155(8) 0.0386(2) Uani 1 1 d . . .
N1 N 0.19199(8) 0.52347(12) 0.24218(9) 0.0239(3) Uani 1 1 d . . .
N2 N 0.17096(8) 0.69271(13) 0.11453(9) 0.0265(3) Uani 1 1 d . . .
N3 N 0.62408(7) 0.86095(11) 0.45401(9) 0.0221(3) Uani 1 1 d . . .
S1 S 0.46142(2) 0.74818(4) 0.33793(3) 0.02357(10) 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
B1 0.0180(8) 0.0322(9) 0.0286(8) -0.0029(7) 0.0071(7) -0.0025(7)
C1 0.0289(8) 0.0321(8) 0.0296(8) -0.0010(7) 0.0121(7) -0.0069(7)
C2 0.0342(9) 0.0310(8) 0.0282(8) 0.0048(7) 0.0091(7) -0.0039(7)
C3 0.0267(8) 0.0269(8) 0.0237(7) -0.0017(6) 0.0076(6) -0.0006(6)
C4 0.0180(7) 0.0250(7) 0.0221(7) -0.0034(6) 0.0055(5) -0.0018(5)
C5 0.0189(7) 0.0236(7) 0.0218(7) -0.0042(6) 0.0066(5) -0.0020(5)
C6 0.0181(7) 0.0264(7) 0.0252(7) -0.0009(6) 0.0062(6) -0.0029(6)
C7 0.0263(8) 0.0322(8) 0.0300(8) 0.0044(7) 0.0075(6) -0.0027(6)
C8 0.0307(9) 0.0417(10) 0.0395(9) 0.0149(8) 0.0051(7) 0.0008(7)
C9 0.0252(8) 0.0383(9) 0.0374(9) 0.0085(7) 0.0049(7) 0.0024(7)
C10 0.0328(9) 0.0535(12) 0.0501(11) 0.0095(9) 0.0164(8) -0.0136(9)
C11 0.0272(8) 0.0332(9) 0.0298(8) 0.0029(7) 0.0055(6) 0.0046(7)
C12 0.0321(9) 0.0453(10) 0.0411(10) 0.0121(8) 0.0119(8) -0.0074(8)
C13 0.0256(9) 0.0603(13) 0.0538(12) 0.0181(10) 0.0006(8) 0.0047(9)
C14 0.0182(7) 0.0243(7) 0.0228(7) -0.0005(6) 0.0047(5) -0.0019(5)
C15 0.0231(7) 0.0294(8) 0.0291(8) -0.0078(6) 0.0081(6) -0.0027(6)
C16 0.0194(7) 0.0320(8) 0.0329(8) -0.0056(7) 0.0104(6) 0.0003(6)
C17 0.0160(6) 0.0235(7) 0.0250(7) 0.0005(6) 0.0065(6) 0.0004(5)
C18 0.0178(7) 0.0227(7) 0.0224(7) 0.0031(6) 0.0055(5) -0.0001(5)
C19 0.0193(7) 0.0304(8) 0.0266(7) -0.0020(6) 0.0084(6) 0.0005(6)
C20 0.0178(7) 0.0338(8) 0.0313(8) 0.0024(7) 0.0094(6) 0.0000(6)
C21 0.0216(7) 0.0273(8) 0.0258(7) 0.0036(6) 0.0060(6) -0.0041(6)
C22 0.0230(8) 0.0407(9) 0.0364(9) -0.0028(7) 0.0054(7) -0.0082(7)
C23 0.0329(9) 0.0480(11) 0.0431(10) -0.0129(9) 0.0050(8) -0.0158(8)
C24 0.0391(10) 0.0404(10) 0.0419(10) -0.0168(8) 0.0116(8) -0.0070(8)
C25 0.0280(8) 0.0322(8) 0.0352(8) -0.0048(7) 0.0111(7) -0.0011(7)
C26 0.0217(7) 0.0234(7) 0.0239(7) 0.0031(6) 0.0063(6) -0.0022(6)
F1 0.0224(5) 0.0426(6) 0.0357(5) -0.0018(4) 0.0023(4) -0.0098(4)
F2 0.0308(5) 0.0428(6) 0.0480(6) -0.0025(5) 0.0204(5) 0.0053(4)
N1 0.0198(6) 0.0274(7) 0.0253(6) -0.0009(5) 0.0077(5) -0.0039(5)
N2 0.0181(6) 0.0300(7) 0.0296(7) 0.0028(6) 0.0039(5) 0.0004(5)
N3 0.0183(6) 0.0244(6) 0.0228(6) 0.0012(5) 0.0050(5) -0.0003(5)
S1 0.01628(17) 0.0289(2) 0.02588(19) -0.00564(15) 0.00654(14) -0.00155(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.3867(19) . ?
B1 F2 1.3961(19) . ?
B1 N1 1.538(2) . ?
B1 N2 1.547(2) . ?
C1 N1 1.3518(19) . ?
C1 C2 1.396(2) . ?
C1 C10 1.496(2) . ?
C2 C3 1.381(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.425(2) . ?
C3 C11 1.492(2) . ?
C4 N1 1.3987(18) . ?
C4 C5 1.4011(19) . ?
C5 C6 1.395(2) . ?
C5 C14 1.4859(19) . ?
C6 N2 1.4022(18) . ?
C6 C7 1.429(2) . ?
C7 C8 1.376(2) . ?
C7 C12 1.494(2) . ?
C8 C9 1.402(2) . ?
C8 H8 0.9300 . ?
C9 N2 1.347(2) . ?
C9 C13 1.487(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.3635(19) . ?
C14 S1 1.7270(15) . ?
C15 C16 1.417(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.462(2) . ?
C17 S1 1.7311(14) . ?
C18 N3 1.3233(18) . ?
C18 C19 1.4212(19) . ?
C19 C20 1.363(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.413(2) . ?
C21 C26 1.419(2) . ?
C22 C23 1.368(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.413(2) . ?
C25 H25 0.9300 . ?
C26 N3 1.3671(18) . ?

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 B1 F2 109.12(12) . . ?
F1 B1 N1 110.00(14) . . ?
F2 B1 N1 110.40(13) . . ?
F1 B1 N2 110.68(13) . . ?
F2 B1 N2 109.98(14) . . ?
N1 B1 N2 106.64(12) . . ?
N1 C1 C2 109.09(13) . . ?
N1 C1 C10 123.02(15) . . ?
C2 C1 C10 127.89(15) . . ?
C3 C2 C1 108.90(14) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
C2 C3 C4 105.92(13) . . ?
C2 C3 C11 124.64(15) . . ?
C4 C3 C11 129.41(14) . . ?
N1 C4 C5 120.07(13) . . ?
N1 C4 C3 108.11(12) . . ?
C5 C4 C3 131.78(13) . . ?
C6 C5 C4 121.30(13) . . ?
C6 C5 C14 119.97(12) . . ?
C4 C5 C14 118.73(13) . . ?
C5 C6 N2 120.12(13) . . ?
C5 C6 C7 132.08(13) . . ?
N2 C6 C7 107.79(13) . . ?
C8 C7 C6 106.09(14) . . ?
C8 C7 C12 125.14(15) . . ?
C6 C7 C12 128.76(15) . . ?
C7 C8 C9 108.90(15) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 109.07(14) . . ?
N2 C9 C13 122.92(16) . . ?
C8 C9 C13 128.00(16) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C5 129.11(13) . . ?
C15 C14 S1 111.26(11) . . ?
C5 C14 S1 119.61(10) . . ?
C14 C15 C16 112.77(13) . . ?
C14 C15 H15 123.6 . . ?
C16 C15 H15 123.6 . . ?
C17 C16 C15 113.32(13) . . ?
C17 C16 H16 123.3 . . ?
C15 C16 H16 123.3 . . ?
C16 C17 C18 130.00(13) . . ?
C16 C17 S1 110.81(11) . . ?
C18 C17 S1 119.13(10) . . ?
N3 C18 C19 122.87(13) . . ?
N3 C18 C17 116.16(12) . . ?
C19 C18 C17 120.95(13) . . ?
C20 C19 C18 118.90(13) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 120.12(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 123.66(14) . . ?
C22 C21 C26 119.18(14) . . ?
C20 C21 C26 117.16(13) . . ?
C23 C22 C21 120.32(15) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.24(16) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.99(16) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.92(15) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N3 C26 C25 118.25(13) . . ?
N3 C26 C21 122.42(13) . . ?
C25 C26 C21 119.33(14) . . ?
C1 N1 C4 107.97(13) . . ?
C1 N1 B1 126.17(13) . . ?
C4 N1 B1 125.85(12) . . ?
C9 N2 C6 108.15(13) . . ?
C9 N2 B1 126.27(13) . . ?
C6 N2 B1 125.49(12) . . ?
C18 N3 C26 118.52(12) . . ?
C14 S1 C17 91.83(7) . . ?

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
N1 C1 C2 C3 0.44(19) . . . . ?
C10 C1 C2 C3 -179.59(17) . . . . ?
C1 C2 C3 C4 -0.37(18) . . . . ?
C1 C2 C3 C11 -178.70(14) . . . . ?
C2 C3 C4 N1 0.16(16) . . . . ?
C11 C3 C4 N1 178.39(15) . . . . ?
C2 C3 C4 C5 -177.44(15) . . . . ?
C11 C3 C4 C5 0.8(3) . . . . ?
N1 C4 C5 C6 -1.9(2) . . . . ?
C3 C4 C5 C6 175.50(14) . . . . ?
N1 C4 C5 C14 177.45(12) . . . . ?
C3 C4 C5 C14 -5.2(2) . . . . ?
C4 C5 C6 N2 1.1(2) . . . . ?
C14 C5 C6 N2 -178.23(13) . . . . ?
C4 C5 C6 C7 -177.77(15) . . . . ?
C14 C5 C6 C7 2.9(2) . . . . ?
C5 C6 C7 C8 178.40(16) . . . . ?
N2 C6 C7 C8 -0.57(18) . . . . ?
C5 C6 C7 C12 -0.6(3) . . . . ?
N2 C6 C7 C12 -179.55(17) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C12 C7 C8 C9 179.33(17) . . . . ?
C7 C8 C9 N2 0.1(2) . . . . ?
C7 C8 C9 C13 -178.72(19) . . . . ?
C6 C5 C14 C15 -88.5(2) . . . . ?
C4 C5 C14 C15 92.17(19) . . . . ?
C6 C5 C14 S1 93.13(15) . . . . ?
C4 C5 C14 S1 -86.21(15) . . . . ?
C5 C14 C15 C16 -177.85(14) . . . . ?
S1 C14 C15 C16 0.64(17) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C18 -177.08(14) . . . . ?
C15 C16 C17 S1 0.22(18) . . . . ?
C16 C17 C18 N3 176.13(15) . . . . ?
S1 C17 C18 N3 -0.97(17) . . . . ?
C16 C17 C18 C19 -2.5(2) . . . . ?
S1 C17 C18 C19 -179.58(11) . . . . ?
N3 C18 C19 C20 -0.2(2) . . . . ?
C17 C18 C19 C20 178.34(14) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C22 178.41(15) . . . . ?
C19 C20 C21 C26 -0.8(2) . . . . ?
C20 C21 C22 C23 179.70(16) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 N3 178.76(15) . . . . ?
C24 C25 C26 C21 -1.4(2) . . . . ?
C22 C21 C26 N3 -178.32(14) . . . . ?
C20 C21 C26 N3 1.0(2) . . . . ?
C22 C21 C26 C25 1.9(2) . . . . ?
C20 C21 C26 C25 -178.85(14) . . . . ?
C2 C1 N1 C4 -0.33(17) . . . . ?
C10 C1 N1 C4 179.70(15) . . . . ?
C2 C1 N1 B1 -179.17(14) . . . . ?
C10 C1 N1 B1 0.9(2) . . . . ?
C5 C4 N1 C1 178.04(13) . . . . ?
C3 C4 N1 C1 0.10(16) . . . . ?
C5 C4 N1 B1 -3.1(2) . . . . ?
C3 C4 N1 B1 178.94(13) . . . . ?
F1 B1 N1 C1 -53.91(19) . . . . ?
F2 B1 N1 C1 66.57(19) . . . . ?
N2 B1 N1 C1 -173.97(13) . . . . ?
F1 B1 N1 C4 127.45(14) . . . . ?
F2 B1 N1 C4 -112.06(15) . . . . ?
N2 B1 N1 C4 7.39(19) . . . . ?
C8 C9 N2 C6 -0.46(19) . . . . ?
C13 C9 N2 C6 178.43(17) . . . . ?
C8 C9 N2 B1 176.32(15) . . . . ?
C13 C9 N2 B1 -4.8(3) . . . . ?
C5 C6 N2 C9 -178.48(14) . . . . ?
C7 C6 N2 C9 0.64(18) . . . . ?
C5 C6 N2 B1 4.7(2) . . . . ?
C7 C6 N2 B1 -176.17(14) . . . . ?
F1 B1 N2 C9 56.0(2) . . . . ?
F2 B1 N2 C9 -64.7(2) . . . . ?
N1 B1 N2 C9 175.58(14) . . . . ?
F1 B1 N2 C6 -127.81(15) . . . . ?
F2 B1 N2 C6 111.55(16) . . . . ?
N1 B1 N2 C6 -8.2(2) . . . . ?
C19 C18 N3 C26 0.3(2) . . . . ?
C17 C18 N3 C26 -178.30(12) . . . . ?
C25 C26 N3 C18 179.12(13) . . . . ?
C21 C26 N3 C18 -0.7(2) . . . . ?
C15 C14 S1 C17 -0.44(12) . . . . ?
C5 C14 S1 C17 178.21(12) . . . . ?
C16 C17 S1 C14 0.12(12) . . . . ?
C18 C17 S1 C14 177.75(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048