# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2009


data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Zhen Shen'
_publ_contact_author_email       ZSHEN@NJU.EDU.CN

_publ_section_title              
;
A highly selective and sensitive fluorescent turn-on
sensor for Hg2+ and its application in live cell imaging
;
_publ_author_name                'Zhen Shen'

# Attachment 'cif.cif'

data_y
_database_code_depnum_ccdc_archive 'CCDC 671844'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 B F2 N4 O2'
_chemical_formula_weight         478.34

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.6725(14)
_cell_length_b                   10.8383(10)
_cell_length_c                   18.7883(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.732(5)
_cell_angle_gamma                90.00
_cell_volume                     2363.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2135
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9781
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14167
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         28.26
_reflns_number_total             5629
_reflns_number_gt                3127
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.1307P)^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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5629
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3666(2) 0.8622(3) 0.4604(2) 0.0432(7) Uani 1 1 d . . .
C1 C 0.53941(19) 0.8476(2) 0.63290(16) 0.0367(5) Uani 1 1 d . . .
C2 C 0.5739(2) 0.9078(2) 0.71278(17) 0.0422(6) Uani 1 1 d . . .
C3 C 0.6804(2) 0.8872(3) 0.80745(18) 0.0537(7) Uani 1 1 d . . .
H3A H 0.6844 0.9476 0.8466 0.081 Uiso 1 1 d R . .
H3B H 0.7472 0.8942 0.8095 0.081 Uiso 1 1 d R . .
H3C H 0.6777 0.8061 0.8267 0.081 Uiso 1 1 d R . .
C4 C 0.4903(2) 0.9948(2) 0.68708(18) 0.0451(6) Uani 1 1 d . . .
H4 H 0.4901 1.0482 0.7257 0.068 Uiso 1 1 d R . .
C5 C 0.4065(2) 0.9893(2) 0.59390(18) 0.0435(6) Uani 1 1 d . . .
C6 C 0.3010(2) 1.0672(3) 0.5365(2) 0.0565(7) Uani 1 1 d . . .
H6A H 0.3145 1.1313 0.5088 0.085 Uiso 1 1 d R . .
H6B H 0.2827 1.1035 0.5730 0.085 Uiso 1 1 d R . .
H6C H 0.2377 1.0168 0.4908 0.085 Uiso 1 1 d R . .
C7 C 0.4214(2) 0.7250(3) 0.37987(18) 0.0474(6) Uani 1 1 d . . .
C8 C 0.3187(3) 0.7588(3) 0.28809(19) 0.0610(8) Uani 1 1 d . . .
H8A H 0.2501 0.7384 0.2813 0.091 Uiso 1 1 d R . .
H8B H 0.3199 0.7140 0.2446 0.091 Uiso 1 1 d R . .
H8C H 0.3197 0.8458 0.2788 0.091 Uiso 1 1 d R . .
C9 C 0.5071(2) 0.6395(3) 0.40415(19) 0.0494(7) Uani 1 1 d . . .
H9 H 0.5109 0.5943 0.3640 0.074 Uiso 1 1 d R . .
C10 C 0.5856(2) 0.6334(2) 0.49667(19) 0.0458(6) Uani 1 1 d . . .
C11 C 0.6873(3) 0.5488(3) 0.5477(2) 0.0579(8) Uani 1 1 d . . .
H11A H 0.6916 0.5030 0.5061 0.087 Uiso 1 1 d R . .
H11B H 0.6793 0.4928 0.5831 0.087 Uiso 1 1 d R . .
H11C H 0.7564 0.5965 0.5865 0.087 Uiso 1 1 d R . .
C12 C 0.5463(2) 0.7201(2) 0.52986(17) 0.0382(5) Uani 1 1 d . . .
C13 C 0.59315(19) 0.7585(2) 0.61613(16) 0.0372(5) Uani 1 1 d . . .
C14 C 0.70758(19) 0.7083(2) 0.69394(16) 0.0348(5) Uani 1 1 d . . .
C15 C 0.7151(2) 0.6069(2) 0.74130(17) 0.0402(6) Uani 1 1 d . . .
H15 H 0.6484 0.5690 0.7262 0.060 Uiso 1 1 d R . .
C16 C 0.8220(2) 0.5610(2) 0.81151(17) 0.0385(5) Uani 1 1 d . . .
H16 H 0.8271 0.4931 0.8440 0.058 Uiso 1 1 d R . .
C17 C 0.92153(19) 0.6161(2) 0.83407(15) 0.0321(5) Uani 1 1 d . . .
C18 C 0.91550(19) 0.7204(2) 0.78696(15) 0.0311(5) Uani 1 1 d . . .
C19 C 0.80720(19) 0.7653(2) 0.71664(16) 0.0333(5) Uani 1 1 d . . .
H19 H 0.8013 0.8343 0.6846 0.050 Uiso 1 1 d R . .
C20 C 1.00335(19) 0.7644(2) 0.67488(16) 0.0343(5) Uani 1 1 d . . .
C21 C 1.0130(3) 0.6369(2) 0.6797(2) 0.0480(7) Uani 1 1 d . . .
H21 H 1.0349 0.5957 0.7314 0.072 Uiso 1 1 d R . .
C22 C 0.9898(3) 0.5716(2) 0.6073(2) 0.0555(8) Uani 1 1 d . . .
H22 H 0.9959 0.4861 0.6096 0.083 Uiso 1 1 d R . .
C23 C 0.9582(3) 0.6340(3) 0.5326(2) 0.0569(7) Uani 1 1 d . . .
H23 H 0.9399 0.5920 0.4822 0.085 Uiso 1 1 d R . .
C24 C 0.9543(3) 0.7608(3) 0.5338(2) 0.0557(7) Uani 1 1 d . . .
H24 H 0.9354 0.8037 0.4835 0.084 Uiso 1 1 d R . .
C25 C 1.0245(2) 0.8410(2) 0.75051(16) 0.0373(5) Uani 1 1 d . . .
H25A H 1.1004 0.8781 0.7827 0.056 Uiso 1 1 d R . .
H25B H 0.9686 0.9075 0.7249 0.056 Uiso 1 1 d R . .
C26 C 0.2326(6) 0.7005(4) 0.5707(3) 0.1125(17) Uani 1 1 d . . .
H26A H 0.3152 0.6980 0.6077 0.169 Uiso 1 1 d R . .
H26B H 0.2010 0.6817 0.5096 0.169 Uiso 1 1 d R . .
H26C H 0.2061 0.6409 0.5921 0.169 Uiso 1 1 d R . .
F1 F 0.33877(15) 0.96515(15) 0.40734(11) 0.0631(5) Uani 1 1 d . . .
F2 F 0.26575(13) 0.80118(16) 0.43161(12) 0.0609(5) Uani 1 1 d . . .
N1 N 0.44460(17) 0.77334(19) 0.45589(14) 0.0412(5) Uani 1 1 d . . .
N2 N 0.43506(16) 0.90074(18) 0.56087(14) 0.0393(5) Uani 1 1 d . . .
N3 N 1.01858(16) 0.77538(17) 0.81415(13) 0.0361(5) Uani 1 1 d . . .
H3 H 1.0788 0.7699 0.8694 0.054 Uiso 1 1 d R . .
N4 N 0.97643(18) 0.82562(18) 0.60283(14) 0.0420(5) Uani 1 1 d . . .
O1 O 1.02960(13) 0.57322(14) 0.90159(10) 0.0386(4) Uani 1 1 d . . .
H1 H 1.0294 0.4976 0.9010 0.058 Uiso 1 1 d R . .
O2 O 0.1977(4) 0.8176(4) 0.5749(3) 0.1479(15) Uani 1 1 d . . .
H2 H 0.1683 0.8531 0.5268 0.178 Uiso 1 1 d 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
B1 0.0284(14) 0.0482(16) 0.0423(16) 0.0029(13) 0.0161(13) -0.0018(12)
C1 0.0239(11) 0.0431(12) 0.0401(13) -0.0007(10) 0.0180(10) -0.0010(9)
C2 0.0329(13) 0.0494(14) 0.0459(14) -0.0042(12) 0.0249(12) -0.0029(11)
C3 0.0439(15) 0.0699(18) 0.0417(15) -0.0073(14) 0.0234(13) 0.0059(14)
C4 0.0367(14) 0.0498(14) 0.0502(16) -0.0063(12) 0.0273(13) -0.0004(11)
C5 0.0306(13) 0.0420(13) 0.0569(16) 0.0004(12) 0.0263(12) 0.0003(10)
C6 0.0364(14) 0.0504(15) 0.0722(19) 0.0023(14) 0.0280(14) 0.0082(12)
C7 0.0368(14) 0.0586(16) 0.0417(15) -0.0100(12) 0.0214(12) -0.0156(12)
C8 0.0447(16) 0.081(2) 0.0415(16) -0.0088(15) 0.0183(13) -0.0141(15)
C9 0.0401(15) 0.0620(16) 0.0469(16) -0.0154(13) 0.0271(13) -0.0123(13)
C10 0.0351(13) 0.0492(14) 0.0538(16) -0.0136(12) 0.0276(13) -0.0087(11)
C11 0.0450(16) 0.0641(17) 0.0614(18) -0.0143(15) 0.0310(14) 0.0067(14)
C12 0.0268(11) 0.0456(13) 0.0383(13) -0.0025(11) 0.0179(10) -0.0035(10)
C13 0.0248(11) 0.0427(13) 0.0415(14) -0.0011(11) 0.0190(11) -0.0039(10)
C14 0.0280(11) 0.0402(12) 0.0350(12) -0.0022(10) 0.0186(10) 0.0019(9)
C15 0.0325(12) 0.0420(13) 0.0480(15) -0.0026(11) 0.0256(12) -0.0045(10)
C16 0.0400(13) 0.0370(12) 0.0408(13) 0.0009(10) 0.0259(11) -0.0026(10)
C17 0.0317(12) 0.0313(11) 0.0321(12) -0.0033(9) 0.0189(10) 0.0019(9)
C18 0.0277(11) 0.0349(11) 0.0304(11) -0.0047(9) 0.0177(10) -0.0016(9)
C19 0.0291(11) 0.0348(11) 0.0351(12) 0.0014(9) 0.0192(10) 0.0007(9)
C20 0.0260(11) 0.0331(11) 0.0432(13) 0.0016(10) 0.0209(11) -0.0006(9)
C21 0.0642(18) 0.0341(12) 0.0590(17) 0.0038(12) 0.0445(16) 0.0043(12)
C22 0.075(2) 0.0365(13) 0.074(2) -0.0030(14) 0.0558(18) 0.0003(13)
C23 0.066(2) 0.0530(16) 0.0543(17) -0.0074(14) 0.0384(16) 0.0055(14)
C24 0.068(2) 0.0540(16) 0.0442(16) 0.0088(13) 0.0335(15) 0.0175(14)
C25 0.0349(13) 0.0341(11) 0.0430(14) -0.0018(10) 0.0240(11) -0.0046(9)
C26 0.181(6) 0.078(3) 0.100(4) 0.008(2) 0.097(4) 0.011(3)
F1 0.0617(11) 0.0611(10) 0.0542(10) 0.0150(8) 0.0292(9) 0.0155(8)
F2 0.0273(8) 0.0790(11) 0.0638(11) -0.0144(9) 0.0214(8) -0.0102(7)
N1 0.0279(10) 0.0493(12) 0.0386(12) -0.0030(9) 0.0163(9) -0.0055(9)
N2 0.0255(10) 0.0433(11) 0.0452(12) -0.0004(9) 0.0196(9) 0.0002(8)
N3 0.0253(10) 0.0423(10) 0.0336(10) -0.0005(9) 0.0145(8) -0.0041(8)
N4 0.0412(12) 0.0380(10) 0.0406(12) 0.0040(9) 0.0218(10) 0.0062(9)
O1 0.0315(9) 0.0321(8) 0.0370(9) 0.0005(7) 0.0133(7) 0.0015(6)
O2 0.177(5) 0.135(3) 0.130(3) 0.022(3) 0.093(3) 0.031(3)

_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 1.382(3) . ?
B1 F2 1.393(3) . ?
B1 N1 1.537(4) . ?
B1 N2 1.557(4) . ?
C1 C13 1.399(3) . ?
C1 N2 1.404(3) . ?
C1 C2 1.416(3) . ?
C2 C4 1.379(3) . ?
C2 C3 1.501(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9600 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C5 N2 1.341(3) . ?
C5 C6 1.493(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N1 1.355(3) . ?
C7 C9 1.395(4) . ?
C7 C8 1.483(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9301 . ?
C10 C12 1.430(3) . ?
C10 C11 1.495(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9600 . ?
C12 C13 1.382(3) . ?
C12 N1 1.397(3) . ?
C13 C14 1.499(3) . ?
C14 C15 1.376(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9299 . ?
C17 O1 1.370(3) . ?
C17 C18 1.405(3) . ?
C18 C19 1.392(3) . ?
C18 N3 1.399(3) . ?
C19 H19 0.9300 . ?
C20 N4 1.332(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.505(3) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9299 . ?
C24 N4 1.329(3) . ?
C24 H24 0.9300 . ?
C25 N3 1.439(3) . ?
C25 H25A 0.9701 . ?
C25 H25B 0.9700 . ?
C26 O2 1.389(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N3 H3 0.8600 . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?

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 109.2(2) . . ?
F1 B1 N1 111.6(2) . . ?
F2 B1 N1 109.3(2) . . ?
F1 B1 N2 110.1(2) . . ?
F2 B1 N2 110.0(2) . . ?
N1 B1 N2 106.6(2) . . ?
C13 C1 N2 119.9(2) . . ?
C13 C1 C2 132.2(2) . . ?
N2 C1 C2 107.7(2) . . ?
C4 C2 C1 106.2(2) . . ?
C4 C2 C3 125.1(2) . . ?
C1 C2 C3 128.7(2) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.2 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 108.8(2) . . ?
C2 C4 H4 125.4 . . ?
C5 C4 H4 125.9 . . ?
N2 C5 C4 109.1(2) . . ?
N2 C5 C6 123.4(2) . . ?
C4 C5 C6 127.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C9 108.5(2) . . ?
N1 C7 C8 123.4(3) . . ?
C9 C7 C8 128.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.7 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 109.6(2) . . ?
C10 C9 H9 125.4 . . ?
C7 C9 H9 125.1 . . ?
C9 C10 C12 105.6(2) . . ?
C9 C10 C11 125.0(2) . . ?
C12 C10 C11 129.3(2) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 120.3(2) . . ?
C13 C12 C10 131.7(2) . . ?
N1 C12 C10 107.9(2) . . ?
C12 C13 C1 121.8(2) . . ?
C12 C13 C14 119.4(2) . . ?
C1 C13 C14 118.7(2) . . ?
C15 C14 C19 120.2(2) . . ?
C15 C14 C13 121.3(2) . . ?
C19 C14 C13 118.5(2) . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.9 . . ?
O1 C17 C16 123.0(2) . . ?
O1 C17 C18 116.56(19) . . ?
C16 C17 C18 120.5(2) . . ?
C19 C18 N3 123.3(2) . . ?
C19 C18 C17 118.3(2) . . ?
N3 C18 C17 118.4(2) . . ?
C14 C19 C18 120.7(2) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C21 121.2(2) . . ?
N4 C20 C25 116.46(19) . . ?
C21 C20 C25 122.3(2) . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 121.0 . . ?
N4 C24 C23 123.8(3) . . ?
N4 C24 H24 118.0 . . ?
C23 C24 H24 118.2 . . ?
N3 C25 C20 115.39(19) . . ?
N3 C25 H25A 108.4 . . ?
C20 C25 H25A 108.3 . . ?
N3 C25 H25B 108.5 . . ?
C20 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
O2 C26 H26A 109.3 . . ?
O2 C26 H26B 109.7 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C12 108.4(2) . . ?
C7 N1 B1 125.8(2) . . ?
C12 N1 B1 125.6(2) . . ?
C5 N2 C1 108.2(2) . . ?
C5 N2 B1 126.9(2) . . ?
C1 N2 B1 124.9(2) . . ?
C18 N3 C25 120.59(19) . . ?
C18 N3 H3 119.6 . . ?
C25 N3 H3 119.8 . . ?
C24 N4 C20 118.1(2) . . ?
C17 O1 H1 109.5 . . ?
C26 O2 H2 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.070