# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Jie Zhang'
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences
Fuzhou, Fujian, 350002, CHINA
;

_publ_contact_author_email       Zhangjie@fjirsm.ac.cn

_publ_section_title              
;
Supramolecular isomer-dependent
photochromism and emission color tuning of
bipyridinium salt
;
_publ_author_name                'Jie Zhang'

# Attachment '- A1-A2-JMC-sjk.CIF'

#TrackingRef '- A1-A2-JMC-sjk.CIF'

data_A1
_database_code_depnum_ccdc_archive 'CCDC 796803'
#TrackingRef '- A1-A2-JMC-sjk.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 B F4 N2 O6'
_chemical_formula_sum            'C26 H25 B F4 N2 O6'
_chemical_formula_weight         548.29

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   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                   15.524(7)
_cell_length_b                   11.032(4)
_cell_length_c                   15.224(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.847(4)
_cell_angle_gamma                90.00
_cell_volume                     2420.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5317
_cell_measurement_theta_min      2.3227
_cell_measurement_theta_max      27.4719

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1.0
_diffrn_reflns_number            18679
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5486
_reflns_number_gt                2826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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^)+(0.0100P)^2^+1.3000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5486
_refine_ls_number_parameters     389
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.386
_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
C1 C 0.3921(2) -0.3607(3) 0.3334(3) 0.0412(8) Uani 1 1 d . . .
C2 C 0.3945(2) -0.2564(3) 0.3968(2) 0.0373(8) Uani 1 1 d . . .
C3 C 0.4431(2) -0.2586(3) 0.4931(2) 0.0428(8) Uani 1 1 d . . .
H3 H 0.4780 -0.3265 0.5210 0.051 Uiso 1 1 calc R . .
C4 C 0.4403(2) -0.1600(3) 0.5491(2) 0.0447(9) Uani 1 1 d . . .
H4 H 0.4730 -0.1632 0.6141 0.054 Uiso 1 1 calc R . .
C5 C 0.3897(2) -0.0574(3) 0.5094(2) 0.0399(8) Uani 1 1 d . . .
C6 C 0.3437(4) -0.0558(4) 0.4133(3) 0.0871(17) Uani 1 1 d . . .
H6 H 0.3098 0.0126 0.3849 0.104 Uiso 1 1 calc R . .
C7 C 0.3463(3) -0.1526(4) 0.3577(3) 0.0816(16) Uani 1 1 d . . .
H7 H 0.3150 -0.1480 0.2925 0.098 Uiso 1 1 calc R . .
C8 C 0.3897(2) 0.0508(3) 0.5699(3) 0.0468(9) Uani 1 1 d . . .
H8A H 0.4178 0.0283 0.6361 0.056 Uiso 1 1 calc R . .
H8B H 0.4269 0.1148 0.5583 0.056 Uiso 1 1 calc R . .
C9 C 0.2444(2) 0.0512(3) 0.5972(2) 0.0400(8) Uani 1 1 d . . .
H9 H 0.2701 -0.0097 0.6414 0.048 Uiso 1 1 calc R . .
C10 C 0.1561(2) 0.0926(3) 0.5815(2) 0.0411(8) Uani 1 1 d . . .
H10 H 0.1232 0.0621 0.6167 0.049 Uiso 1 1 calc R . .
C11 C 0.1167(2) 0.1801(3) 0.5126(2) 0.0381(8) Uani 1 1 d . . .
C12 C 0.1684(2) 0.2254(3) 0.4639(3) 0.0488(9) Uani 1 1 d . . .
H12 H 0.1432 0.2837 0.4171 0.059 Uiso 1 1 calc R . .
C13 C 0.2571(2) 0.1844(3) 0.4844(3) 0.0484(9) Uani 1 1 d . . .
H13 H 0.2928 0.2170 0.4528 0.058 Uiso 1 1 calc R . .
C14 C 0.0200(2) 0.2241(3) 0.4941(2) 0.0394(8) Uani 1 1 d . . .
C15 C -0.0023(2) 0.2788(3) 0.5634(3) 0.0538(10) Uani 1 1 d . . .
H15 H 0.0429 0.2889 0.6236 0.065 Uiso 1 1 calc R . .
C16 C -0.0914(3) 0.3189(3) 0.5448(3) 0.0545(10) Uani 1 1 d . . .
H16 H -0.1057 0.3584 0.5916 0.065 Uiso 1 1 calc R . .
C17 C -0.1380(2) 0.2465(3) 0.3905(3) 0.0526(10) Uani 1 1 d . . .
H17 H -0.1852 0.2338 0.3320 0.063 Uiso 1 1 calc R . .
C18 C -0.0490(2) 0.2089(3) 0.4052(3) 0.0508(9) Uani 1 1 d . . .
H18 H -0.0354 0.1738 0.3563 0.061 Uiso 1 1 calc R . .
C19 C -0.2527(2) 0.3483(3) 0.4395(3) 0.0526(10) Uani 1 1 d . . .
H19A H -0.2618 0.3577 0.4988 0.063 Uiso 1 1 calc R . .
H19B H -0.2976 0.2894 0.4016 0.063 Uiso 1 1 calc R . .
C20 C -0.2707(2) 0.4687(3) 0.3879(3) 0.0415(8) Uani 1 1 d . . .
C21 C -0.3531(2) 0.5283(3) 0.3759(3) 0.0526(10) Uani 1 1 d . . .
H21 H -0.3923 0.4975 0.4041 0.063 Uiso 1 1 calc R . .
C22 C -0.3776(2) 0.6329(3) 0.3222(3) 0.0479(9) Uani 1 1 d . . .
H22 H -0.4331 0.6715 0.3148 0.057 Uiso 1 1 calc R . .
C23 C -0.3210(2) 0.6806(3) 0.2795(2) 0.0375(8) Uani 1 1 d . . .
C24 C -0.2377(2) 0.6225(3) 0.2930(2) 0.0425(8) Uani 1 1 d . . .
H24 H -0.1985 0.6534 0.2649 0.051 Uiso 1 1 calc R . .
C25 C -0.2126(2) 0.5190(3) 0.3478(3) 0.0455(9) Uani 1 1 d . . .
H25 H -0.1556 0.4827 0.3578 0.055 Uiso 1 1 calc R . .
C26 C -0.3469(2) 0.7927(3) 0.2171(2) 0.0395(8) Uani 1 1 d . . .
N1 N 0.29289(17) 0.0977(2) 0.54969(19) 0.0377(6) Uani 1 1 d . . .
N2 N -0.15708(18) 0.3010(2) 0.4594(2) 0.0433(7) Uani 1 1 d . . .
O1 O 0.43339(17) -0.4568(2) 0.37743(19) 0.0512(7) Uani 1 1 d D . .
H1 H 0.423(3) -0.514(3) 0.339(2) 0.077 Uiso 1 1 d D . .
O1W O 0.2031(3) 0.5273(4) 0.3408(5) 0.144(2) Uani 1 1 d D . .
H1A H 0.238(5) 0.473(6) 0.335(6) 0.216 Uiso 1 1 d D . .
H1B H 0.157(6) 0.474(8) 0.323(6) 0.216 Uiso 1 1 d . . .
O2 O 0.35428(19) -0.3528(2) 0.24745(18) 0.0599(7) Uani 1 1 d . . .
O3 O -0.41341(15) 0.8568(2) 0.22220(17) 0.0462(6) Uani 1 1 d . . .
O4 O -0.3024(2) 0.8165(2) 0.1676(2) 0.0633(8) Uani 1 1 d . . .
B1 B 0.0391(4) 0.9476(5) 0.2777(4) 0.0916(19) Uani 1 1 d DU . .
F1 F -0.0320(6) 0.9455(8) 0.3016(7) 0.118(4) Uani 0.437(7) 1 d PDU A 1
F1B F 0.0512(6) 0.9646(5) 0.3759(4) 0.133(3) Uani 0.563(7) 1 d PDU A 2
F2 F 0.0790(8) 1.0610(8) 0.2893(8) 0.146(5) Uani 0.437(7) 1 d PDU A 1
F2B F 0.0402(6) 1.0507(7) 0.2406(6) 0.137(4) Uani 0.563(7) 1 d PDU A 2
F3 F 0.1011(8) 0.8631(12) 0.3071(9) 0.183(7) Uani 0.437(7) 1 d PDU A 1
F3B F 0.1072(5) 0.8699(7) 0.2805(7) 0.118(3) Uani 0.563(7) 1 d PDU A 2
F4 F 0.0031(5) 0.9448(8) 0.1732(5) 0.125(4) Uani 0.437(7) 1 d PDU A 1
F4B F -0.0413(4) 0.8810(6) 0.2454(5) 0.130(3) Uani 0.563(7) 1 d PDU A 2

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
C1 0.0336(17) 0.042(2) 0.043(2) -0.0041(16) 0.0084(16) -0.0038(15)
C2 0.0339(16) 0.0381(19) 0.036(2) -0.0039(14) 0.0082(15) -0.0005(14)
C3 0.0421(19) 0.039(2) 0.043(2) 0.0019(15) 0.0102(17) 0.0056(15)
C4 0.0418(19) 0.053(2) 0.0304(19) -0.0034(15) 0.0034(15) 0.0039(16)
C5 0.0350(17) 0.043(2) 0.039(2) -0.0065(15) 0.0108(16) 0.0013(14)
C6 0.115(4) 0.068(3) 0.043(3) -0.009(2) -0.010(3) 0.051(3)
C7 0.106(4) 0.068(3) 0.036(2) -0.013(2) -0.013(2) 0.039(3)
C8 0.0341(18) 0.054(2) 0.049(2) -0.0126(17) 0.0126(17) 0.0019(15)
C9 0.0392(18) 0.0378(19) 0.040(2) 0.0046(15) 0.0111(16) 0.0018(14)
C10 0.0388(18) 0.0422(19) 0.044(2) 0.0067(15) 0.0168(16) 0.0013(15)
C11 0.0404(18) 0.0358(18) 0.037(2) -0.0005(14) 0.0132(15) 0.0043(14)
C12 0.055(2) 0.045(2) 0.048(2) 0.0131(17) 0.0206(19) 0.0095(17)
C13 0.054(2) 0.048(2) 0.053(2) 0.0080(17) 0.0300(19) 0.0034(17)
C14 0.0391(18) 0.0348(19) 0.041(2) 0.0046(14) 0.0116(16) 0.0046(14)
C15 0.038(2) 0.070(3) 0.045(2) -0.0097(19) 0.0065(17) 0.0076(17)
C16 0.047(2) 0.063(3) 0.053(3) -0.0060(19) 0.0172(19) 0.0081(18)
C17 0.043(2) 0.050(2) 0.051(3) -0.0010(18) 0.0011(18) 0.0068(17)
C18 0.051(2) 0.051(2) 0.045(2) -0.0035(17) 0.0112(18) 0.0100(17)
C19 0.0323(18) 0.049(2) 0.074(3) 0.0140(19) 0.0170(18) 0.0059(15)
C20 0.0325(17) 0.0380(19) 0.052(2) 0.0036(15) 0.0126(16) 0.0022(14)
C21 0.0385(19) 0.050(2) 0.075(3) 0.0176(19) 0.027(2) 0.0046(16)
C22 0.0346(18) 0.046(2) 0.065(3) 0.0114(18) 0.0203(18) 0.0081(15)
C23 0.0345(17) 0.0350(18) 0.040(2) -0.0030(14) 0.0103(15) -0.0017(13)
C24 0.0375(18) 0.039(2) 0.053(2) -0.0004(16) 0.0189(17) -0.0044(14)
C25 0.0317(18) 0.042(2) 0.061(3) 0.0041(17) 0.0153(17) 0.0041(14)
C26 0.0454(19) 0.0341(18) 0.036(2) -0.0056(14) 0.0120(16) -0.0043(15)
N1 0.0363(15) 0.0382(16) 0.0391(17) -0.0032(12) 0.0145(13) 0.0014(12)
N2 0.0350(15) 0.0392(16) 0.052(2) 0.0068(14) 0.0122(14) 0.0061(12)
O1 0.0511(15) 0.0411(15) 0.0495(17) -0.0090(11) 0.0051(13) 0.0038(12)
O1W 0.111(3) 0.103(3) 0.241(6) -0.062(4) 0.092(4) -0.005(2)
O2 0.0765(18) 0.0517(16) 0.0379(16) -0.0095(12) 0.0054(14) 0.0059(13)
O3 0.0459(14) 0.0404(14) 0.0519(16) 0.0073(11) 0.0177(12) 0.0061(11)
O4 0.0829(19) 0.0554(17) 0.070(2) 0.0151(14) 0.0492(17) 0.0138(14)
B1 0.089(4) 0.086(5) 0.115(6) -0.011(4) 0.056(4) 0.000(4)
F1 0.119(6) 0.148(7) 0.139(8) 0.005(6) 0.109(6) -0.002(5)
F1B 0.224(8) 0.084(4) 0.103(5) -0.028(3) 0.076(5) -0.031(4)
F2 0.146(8) 0.154(8) 0.157(9) -0.063(7) 0.081(7) -0.057(6)
F2B 0.129(6) 0.139(7) 0.145(8) 0.080(6) 0.052(5) 0.005(5)
F3 0.172(10) 0.222(12) 0.197(11) 0.077(8) 0.117(8) 0.056(8)
F3B 0.121(5) 0.137(6) 0.123(6) 0.003(4) 0.076(5) 0.049(4)
F4 0.116(6) 0.131(7) 0.133(7) -0.034(5) 0.050(5) 0.002(5)
F4B 0.105(5) 0.148(6) 0.118(6) -0.009(4) 0.020(4) -0.031(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
C1 O2 1.221(4) . ?
C1 O1 1.290(4) . ?
C1 C2 1.494(5) . ?
C2 C7 1.376(5) . ?
C2 C3 1.377(4) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(5) . ?
C5 C8 1.508(4) . ?
C6 C7 1.373(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.508(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.325(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(5) . ?
C11 C14 1.500(4) . ?
C12 C13 1.371(5) . ?
C12 H12 0.9300 . ?
C13 N1 1.342(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(5) . ?
C14 C18 1.390(5) . ?
C15 C16 1.377(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.335(4) . ?
C16 H16 0.9300 . ?
C17 N2 1.334(4) . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.494(4) . ?
C19 C20 1.515(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.381(5) . ?
C20 C21 1.389(4) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 C26 1.520(4) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O4 1.225(4) . ?
C26 O3 1.277(4) . ?
O1 H1 0.834(13) . ?
O1W H1A 0.825(14) . ?
O1W H1B 0.89(8) . ?
B1 F2B 1.274(7) . ?
B1 F1 1.284(6) . ?
B1 F3 1.295(7) . ?
B1 F3B 1.349(6) . ?
B1 F4B 1.373(6) . ?
B1 F2 1.377(7) . ?
B1 F1B 1.447(7) . ?
B1 F4 1.478(7) . ?

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
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 121.6(3) . . ?
O1 C1 C2 114.1(3) . . ?
C7 C2 C3 117.9(3) . . ?
C7 C2 C1 118.9(3) . . ?
C3 C2 C1 123.2(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C8 121.6(3) . . ?
C4 C5 C8 120.7(3) . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N1 C8 C5 111.9(3) . . ?
N1 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 120.5(3) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C14 121.7(3) . . ?
C10 C11 C14 119.7(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 120.5(3) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C18 118.7(3) . . ?
C15 C14 C11 121.4(3) . . ?
C18 C14 C11 119.9(3) . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 119.8(4) . . ?
N2 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C17 C18 120.7(3) . . ?
N2 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C14 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C14 C18 H18 120.5 . . ?
N2 C19 C20 112.8(3) . . ?
N2 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C25 C20 C21 118.2(3) . . ?
C25 C20 C19 123.9(3) . . ?
C21 C20 C19 117.8(3) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 C26 122.6(3) . . ?
C24 C23 C26 118.9(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C20 C25 C24 121.0(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
O4 C26 O3 124.9(3) . . ?
O4 C26 C23 118.7(3) . . ?
O3 C26 C23 116.4(3) . . ?
C9 N1 C13 121.1(3) . . ?
C9 N1 C8 118.8(3) . . ?
C13 N1 C8 120.1(3) . . ?
C17 N2 C16 121.3(3) . . ?
C17 N2 C19 119.5(3) . . ?
C16 N2 C19 119.1(3) . . ?
C1 O1 H1 109(3) . . ?
H1A O1W H1B 89(7) . . ?
F2B B1 F1 107.3(7) . . ?
F2B B1 F3 131.7(9) . . ?
F1 B1 F3 119.8(7) . . ?
F2B B1 F3B 116.2(6) . . ?
F1 B1 F3B 136.5(7) . . ?
F3 B1 F3B 19.6(8) . . ?
F2B B1 F4B 118.7(6) . . ?
F1 B1 F4B 47.9(4) . . ?
F3 B1 F4B 101.5(9) . . ?
F3B B1 F4B 105.6(6) . . ?
F2B B1 F2 33.5(5) . . ?
F1 B1 F2 111.9(6) . . ?
F3 B1 F2 111.6(7) . . ?
F3B B1 F2 105.3(8) . . ?
F4B B1 F2 146.9(7) . . ?
F2B B1 F1B 109.0(6) . . ?
F1 B1 F1B 60.4(5) . . ?
F3 B1 F1B 86.7(7) . . ?
F3B B1 F1B 104.5(6) . . ?
F4B B1 F1B 101.0(5) . . ?
F2 B1 F1B 82.6(6) . . ?
F2B B1 F4 66.6(6) . . ?
F1 B1 F4 106.5(6) . . ?
F3 B1 F4 106.9(7) . . ?
F3B B1 F4 89.9(6) . . ?
F4B B1 F4 71.0(5) . . ?
F2 B1 F4 97.4(6) . . ?
F1B B1 F4 165.2(6) . . ?

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
O2 C1 C2 C7 5.3(5) . . . . ?
O1 C1 C2 C7 -175.0(4) . . . . ?
O2 C1 C2 C3 -174.4(3) . . . . ?
O1 C1 C2 C3 5.4(5) . . . . ?
C7 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C4 -178.0(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 C8 -177.9(3) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C8 C5 C6 C7 177.7(4) . . . . ?
C5 C6 C7 C2 1.0(9) . . . . ?
C3 C2 C7 C6 -2.5(7) . . . . ?
C1 C2 C7 C6 177.8(4) . . . . ?
C6 C5 C8 N1 50.5(5) . . . . ?
C4 C5 C8 N1 -132.6(3) . . . . ?
N1 C9 C10 C11 2.6(5) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C9 C10 C11 C14 179.1(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C14 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 N1 2.1(6) . . . . ?
C12 C11 C14 C15 -118.8(4) . . . . ?
C10 C11 C14 C15 60.3(5) . . . . ?
C12 C11 C14 C18 61.7(5) . . . . ?
C10 C11 C14 C18 -119.2(4) . . . . ?
C18 C14 C15 C16 -0.7(6) . . . . ?
C11 C14 C15 C16 179.8(3) . . . . ?
C14 C15 C16 N2 2.1(6) . . . . ?
N2 C17 C18 C14 2.5(6) . . . . ?
C15 C14 C18 C17 -1.6(5) . . . . ?
C11 C14 C18 C17 178.0(3) . . . . ?
N2 C19 C20 C25 11.4(5) . . . . ?
N2 C19 C20 C21 -172.4(3) . . . . ?
C25 C20 C21 C22 2.2(6) . . . . ?
C19 C20 C21 C22 -174.2(4) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C21 C22 C23 C26 177.8(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C26 C23 C24 C25 -178.8(3) . . . . ?
C21 C20 C25 C24 -3.2(5) . . . . ?
C19 C20 C25 C24 172.9(3) . . . . ?
C23 C24 C25 C20 2.1(5) . . . . ?
C22 C23 C26 O4 -166.4(3) . . . . ?
C24 C23 C26 O4 12.5(5) . . . . ?
C22 C23 C26 O3 15.0(5) . . . . ?
C24 C23 C26 O3 -166.1(3) . . . . ?
C10 C9 N1 C13 -1.0(5) . . . . ?
C10 C9 N1 C8 179.3(3) . . . . ?
C12 C13 N1 C9 -1.3(5) . . . . ?
C12 C13 N1 C8 178.4(3) . . . . ?
C5 C8 N1 C9 88.4(4) . . . . ?
C5 C8 N1 C13 -91.3(4) . . . . ?
C18 C17 N2 C16 -1.2(5) . . . . ?
C18 C17 N2 C19 175.9(3) . . . . ?
C15 C16 N2 C17 -1.2(6) . . . . ?
C15 C16 N2 C19 -178.3(3) . . . . ?
C20 C19 N2 C17 -79.1(4) . . . . ?
C20 C19 N2 C16 98.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.834(13) 1.679(16) 2.505(3) 170(4) 2_535
O1W H1A O4 0.825(14) 2.01(3) 2.819(5) 166(9) 2_545
O1W H1B F4B 0.89(8) 1.99(8) 2.860(9) 165(9) 2_545
O1W H1B F1 0.89(8) 2.17(9) 2.879(11) 136(8) 2_545
O1W H1B F4 0.89(8) 2.52(9) 3.258(9) 141(7) 2_545

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.047

data_A2
_database_code_depnum_ccdc_archive 'CCDC 796804'
#TrackingRef '- A1-A2-JMC-sjk.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 B F4 N2 O7'
_chemical_formula_sum            'C26 H27 B F4 N2 O7'
_chemical_formula_weight         566.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   17.481(7)
_cell_length_b                   12.437(5)
_cell_length_c                   12.329(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.152(7)
_cell_angle_gamma                90.00
_cell_volume                     2678.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5924
_cell_measurement_theta_min      3.2506
_cell_measurement_theta_max      27.4758

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1.0
_diffrn_reflns_number            20235
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6115
_reflns_number_gt                4639
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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^)+(0.0100P)^2^+2.0000P] 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         6115
_refine_ls_number_parameters     408
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.002
_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
C1 C 0.56429(13) 0.8401(2) 0.8466(2) 0.0651(6) Uani 1 1 d . . .
C2 C 0.51368(11) 0.75442(18) 0.89157(18) 0.0529(5) Uani 1 1 d . . .
C3 C 0.47872(14) 0.7687(2) 0.9889(2) 0.0728(7) Uani 1 1 d . . .
H3 H 0.4862 0.8321 1.0279 0.087 Uiso 1 1 calc R . .
C4 C 0.43232(14) 0.6885(2) 1.0286(2) 0.0708(7) Uani 1 1 d . . .
H4 H 0.4087 0.6987 1.0941 0.085 Uiso 1 1 calc R . .
C5 C 0.42081(10) 0.59405(17) 0.97204(17) 0.0498(5) Uani 1 1 d . . .
C6 C 0.45578(11) 0.58040(18) 0.87509(17) 0.0529(5) Uani 1 1 d . . .
H6 H 0.4487 0.5167 0.8364 0.063 Uiso 1 1 calc R . .
C7 C 0.50138(11) 0.66048(18) 0.83454(18) 0.0549(5) Uani 1 1 d . . .
H7 H 0.5240 0.6509 0.7681 0.066 Uiso 1 1 calc R . .
C8 C 0.36961(11) 0.50741(19) 1.01505(19) 0.0592(6) Uani 1 1 d . . .
H8A H 0.3932 0.4377 1.0050 0.071 Uiso 1 1 calc R . .
H8B H 0.3637 0.5182 1.0922 0.071 Uiso 1 1 calc R . .
C9 C 0.24071(11) 0.58238(17) 0.98569(17) 0.0519(5) Uani 1 1 d . . .
H9 H 0.2531 0.6317 1.0403 0.062 Uiso 1 1 calc R . .
C10 C 0.16967(11) 0.58570(16) 0.93513(16) 0.0475(5) Uani 1 1 d . . .
H10 H 0.1343 0.6373 0.9551 0.057 Uiso 1 1 calc R . .
C11 C 0.15045(10) 0.51203(15) 0.85407(15) 0.0398(4) Uani 1 1 d . . .
C12 C 0.20548(11) 0.43769(17) 0.82706(18) 0.0527(5) Uani 1 1 d . . .
H12 H 0.1944 0.3870 0.7733 0.063 Uiso 1 1 calc R . .
C13 C 0.27630(11) 0.43831(18) 0.87921(19) 0.0569(5) Uani 1 1 d . . .
H13 H 0.3132 0.3888 0.8595 0.068 Uiso 1 1 calc R . .
C14 C 0.07302(10) 0.50990(15) 0.79997(14) 0.0391(4) Uani 1 1 d . . .
C15 C 0.00995(10) 0.55161(16) 0.84994(16) 0.0444(4) Uani 1 1 d . . .
H15 H 0.0163 0.5869 0.9162 0.053 Uiso 1 1 calc R . .
C16 C -0.06198(11) 0.54129(16) 0.80238(15) 0.0454(4) Uani 1 1 d . . .
H16 H -0.1040 0.5701 0.8362 0.054 Uiso 1 1 calc R . .
C17 C -0.01192(11) 0.45262(17) 0.65483(16) 0.0500(5) Uani 1 1 d . . .
H17 H -0.0196 0.4195 0.5877 0.060 Uiso 1 1 calc R . .
C18 C 0.06099(11) 0.46253(17) 0.69869(16) 0.0492(5) Uani 1 1 d . . .
H18 H 0.1024 0.4376 0.6607 0.059 Uiso 1 1 calc R . .
C19 C -0.15066(11) 0.46781(17) 0.66372(17) 0.0498(5) Uani 1 1 d . . .
H19A H -0.1498 0.4575 0.5858 0.060 Uiso 1 1 calc R . .
H19B H -0.1831 0.5292 0.6777 0.060 Uiso 1 1 calc R . .
C20 C -0.18345(10) 0.36840(15) 0.71596(15) 0.0420(4) Uani 1 1 d . . .
C21 C -0.26020(11) 0.34385(17) 0.69399(16) 0.0495(5) Uani 1 1 d . . .
H21 H -0.2895 0.3874 0.6473 0.059 Uiso 1 1 calc R . .
C22 C -0.29309(11) 0.25510(16) 0.74109(16) 0.0478(5) Uani 1 1 d . . .
H22 H -0.3443 0.2391 0.7254 0.057 Uiso 1 1 calc R . .
C23 C -0.25029(10) 0.18939(15) 0.81178(15) 0.0420(4) Uani 1 1 d . . .
C24 C -0.17399(11) 0.21348(16) 0.83286(16) 0.0460(4) Uani 1 1 d . . .
H24 H -0.1447 0.1700 0.8796 0.055 Uiso 1 1 calc R . .
C25 C -0.14071(10) 0.30174(16) 0.78508(16) 0.0461(4) Uani 1 1 d . . .
H25 H -0.0892 0.3165 0.7995 0.055 Uiso 1 1 calc R . .
C26 C -0.28443(12) 0.09166(17) 0.86345(17) 0.0509(5) Uani 1 1 d . . .
N1 N 0.29264(8) 0.50924(14) 0.95782(14) 0.0475(4) Uani 1 1 d . . .
N2 N -0.07189(8) 0.48971(13) 0.70707(12) 0.0421(4) Uani 1 1 d . . .
O1 O 0.57520(12) 0.92102(16) 0.90985(17) 0.1034(7) Uani 1 1 d . . .
H1 H 0.6020 0.9689 0.8858 0.155 Uiso 1 1 d R . .
O1W O 0.3393(3) 0.1492(5) 0.8461(4) 0.163(3) Uani 0.690(7) 1 d P A 1
H1C H 0.3750 0.1921 0.8300 0.195 Uiso 0.690(7) 1 d PR A 1
H1D H 0.3169 0.1344 0.9042 0.195 Uiso 0.690(7) 1 d PR A 1
O1D O 0.4016(8) 0.0181(13) 0.8579(9) 0.222(10) Uani 0.310(7) 1 d P A 2
H1A H 0.4129 -0.0231 0.8091 0.266 Uiso 0.310(7) 1 d PR A 2
H1B H 0.4155 0.0046 0.9207 0.266 Uiso 0.310(7) 1 d PR A 2
O2 O 0.59158(11) 0.83086(16) 0.75755(16) 0.0904(6) Uani 1 1 d . . .
O2W O 0.25014(16) 0.3827(2) 0.1683(2) 0.1519(11) Uani 1 1 d . . .
H2C H 0.2797 0.3720 0.2236 0.182 Uiso 1 1 d R . .
H2D H 0.2542 0.3223 0.1368 0.182 Uiso 1 1 d R . .
O3 O -0.24362(10) 0.03156(14) 0.92021(15) 0.0773(5) Uani 1 1 d . . .
O3W O 0.25176(16) 0.3089(2) 0.5413(3) 0.1866(15) Uani 1 1 d . . .
H3C H 0.2034 0.3099 0.5307 0.224 Uiso 1 1 d R . .
H3D H 0.2645 0.3709 0.5647 0.224 Uiso 1 1 d R . .
O4 O -0.35537(9) 0.07781(14) 0.84160(15) 0.0760(5) Uani 1 1 d . . .
B1 B 0.05413(14) 0.2596(2) 0.44220(19) 0.0550(6) Uani 1 1 d DU . .
F1 F 0.08889(10) 0.35425(12) 0.47467(13) 0.0719(5) Uani 0.906(3) 1 d PDU B 1
F1B F 0.0977(9) 0.2744(18) 0.5364(10) 0.168(12) Uani 0.094(3) 1 d PDU B 2
F2 F 0.09293(10) 0.17362(14) 0.48781(14) 0.0779(6) Uani 0.906(3) 1 d PDU B 1
F2B F 0.1022(9) 0.2714(12) 0.3543(11) 0.095(7) Uani 0.094(3) 1 d PDU B 2
F3 F 0.05138(14) 0.25172(16) 0.33126(13) 0.0888(6) Uani 0.906(3) 1 d PDU B 1
F3B F 0.0237(11) 0.1584(8) 0.4391(16) 0.146(10) Uani 0.094(3) 1 d PDU B 2
F4 F -0.02030(8) 0.25861(15) 0.48074(14) 0.0739(5) Uani 0.906(3) 1 d PDU B 1
F4B F -0.0025(8) 0.3355(12) 0.4330(12) 0.097(7) Uani 0.094(3) 1 d PDU B 2

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
C1 0.0544(13) 0.0651(16) 0.0761(17) 0.0106(13) 0.0065(12) -0.0149(12)
C2 0.0402(10) 0.0581(13) 0.0606(13) 0.0088(11) 0.0035(9) -0.0104(9)
C3 0.0749(16) 0.0681(16) 0.0770(17) -0.0133(13) 0.0216(13) -0.0297(13)
C4 0.0668(15) 0.0794(18) 0.0676(15) -0.0056(13) 0.0218(12) -0.0236(13)
C5 0.0319(9) 0.0560(13) 0.0609(13) 0.0119(10) -0.0043(8) -0.0054(9)
C6 0.0439(11) 0.0539(13) 0.0604(13) 0.0037(10) -0.0042(9) -0.0035(9)
C7 0.0454(11) 0.0639(14) 0.0556(12) 0.0059(11) 0.0040(9) -0.0030(10)
C8 0.0379(10) 0.0647(14) 0.0740(15) 0.0201(12) -0.0098(10) -0.0091(10)
C9 0.0451(11) 0.0554(13) 0.0549(12) -0.0070(10) -0.0013(9) -0.0065(9)
C10 0.0403(10) 0.0489(12) 0.0529(11) -0.0068(9) -0.0014(8) 0.0001(9)
C11 0.0359(9) 0.0413(10) 0.0423(10) 0.0015(8) 0.0053(7) -0.0065(8)
C12 0.0433(10) 0.0540(13) 0.0611(13) -0.0123(10) 0.0043(9) -0.0034(9)
C13 0.0392(10) 0.0564(13) 0.0753(15) -0.0038(12) 0.0068(10) 0.0025(9)
C14 0.0384(9) 0.0382(10) 0.0410(10) 0.0005(8) 0.0038(7) -0.0079(8)
C15 0.0417(10) 0.0463(11) 0.0452(10) -0.0087(9) 0.0015(8) -0.0042(8)
C16 0.0411(10) 0.0482(11) 0.0471(11) -0.0034(9) 0.0058(8) -0.0028(8)
C17 0.0516(11) 0.0560(13) 0.0424(11) -0.0078(9) 0.0017(9) -0.0093(10)
C18 0.0432(10) 0.0586(13) 0.0461(11) -0.0095(10) 0.0077(8) -0.0043(9)
C19 0.0411(10) 0.0529(12) 0.0544(12) 0.0072(10) -0.0090(9) -0.0111(9)
C20 0.0385(9) 0.0429(10) 0.0443(10) 0.0004(8) -0.0013(8) -0.0072(8)
C21 0.0415(10) 0.0523(12) 0.0537(12) 0.0064(10) -0.0091(9) -0.0065(9)
C22 0.0376(9) 0.0534(12) 0.0522(11) -0.0019(10) -0.0031(8) -0.0115(9)
C23 0.0444(10) 0.0392(10) 0.0424(10) -0.0056(8) 0.0026(8) -0.0075(8)
C24 0.0445(10) 0.0414(11) 0.0517(11) 0.0002(9) -0.0045(8) -0.0027(8)
C25 0.0372(9) 0.0451(11) 0.0555(12) -0.0009(9) -0.0037(8) -0.0066(8)
C26 0.0543(12) 0.0474(12) 0.0508(12) -0.0025(10) 0.0010(9) -0.0127(10)
N1 0.0347(8) 0.0508(10) 0.0571(10) 0.0101(8) 0.0005(7) -0.0088(7)
N2 0.0395(8) 0.0426(9) 0.0441(9) 0.0030(7) -0.0010(7) -0.0099(7)
O1 0.1183(17) 0.0825(14) 0.1118(16) -0.0041(12) 0.0349(13) -0.0551(13)
O1W 0.148(4) 0.188(6) 0.155(4) -0.006(4) 0.037(3) -0.059(4)
O1D 0.205(14) 0.27(2) 0.182(10) 0.084(11) -0.053(9) -0.159(15)
O2 0.0943(14) 0.0932(15) 0.0858(13) 0.0134(11) 0.0326(11) -0.0258(11)
O2W 0.165(3) 0.124(2) 0.172(3) 0.0023(19) 0.072(2) 0.0083(19)
O3 0.0766(11) 0.0630(11) 0.0907(13) 0.0274(10) -0.0167(10) -0.0177(9)
O3W 0.138(2) 0.111(2) 0.303(4) -0.032(3) -0.097(3) 0.0070(18)
O4 0.0553(9) 0.0694(11) 0.1027(13) 0.0233(10) -0.0061(9) -0.0258(8)
B1 0.0628(15) 0.0501(14) 0.0521(14) 0.0001(12) 0.0034(12) -0.0013(12)
F1 0.0889(12) 0.0592(10) 0.0680(11) -0.0055(8) 0.0065(9) -0.0249(9)
F1B 0.121(17) 0.25(3) 0.13(2) -0.07(2) -0.038(15) 0.03(2)
F2 0.0887(13) 0.0655(11) 0.0806(12) 0.0177(9) 0.0191(9) 0.0239(9)
F2B 0.088(13) 0.059(11) 0.140(18) 0.031(11) 0.030(12) 0.018(10)
F3 0.1270(18) 0.0891(13) 0.0500(9) -0.0058(9) -0.0012(10) -0.0139(13)
F3B 0.20(3) 0.106(17) 0.129(18) -0.010(14) 0.029(18) -0.029(18)
F4 0.0549(9) 0.0820(13) 0.0845(12) -0.0013(10) -0.0025(8) -0.0028(8)
F4B 0.121(15) 0.086(13) 0.086(12) 0.007(10) 0.027(11) 0.038(11)

_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
C1 O2 1.219(3) . ?
C1 O1 1.283(3) . ?
C1 C2 1.504(3) . ?
C2 C7 1.376(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(3) . ?
C5 C8 1.510(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.496(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.339(3) . ?
C9 C10 1.369(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 C14 1.487(2) . ?
C12 C13 1.374(3) . ?
C12 H12 0.9300 . ?
C13 N1 1.333(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(2) . ?
C14 C18 1.389(3) . ?
C15 C16 1.373(3) . ?
C15 H15 0.9300 . ?
C16 N2 1.344(2) . ?
C16 H16 0.9300 . ?
C17 N2 1.333(2) . ?
C17 C18 1.371(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.483(2) . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.387(3) . ?
C20 C21 1.393(2) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 C26 1.506(3) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O3 1.233(3) . ?
C26 O4 1.271(2) . ?
O1 H1 0.8199 . ?
O1W H1C 0.8500 . ?
O1W H1D 0.8500 . ?
O1D H1A 0.8202 . ?
O1D H1B 0.8200 . ?
O2W H2C 0.8500 . ?
O2W H2D 0.8500 . ?
O3W H3C 0.8501 . ?
O3W H3D 0.8499 . ?
B1 F3B 1.366(6) . ?
B1 F4B 1.369(6) . ?
B1 F3 1.370(3) . ?
B1 F2 1.375(3) . ?
B1 F1B 1.377(6) . ?
B1 F1 1.378(3) . ?
B1 F4 1.402(3) . ?
B1 F2B 1.405(6) . ?

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
O2 C1 O1 124.6(2) . . ?
O2 C1 C2 121.4(2) . . ?
O1 C1 C2 114.1(2) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 119.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C8 120.4(2) . . ?
C4 C5 C8 120.6(2) . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.6(2) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C5 110.99(16) . . ?
N1 C8 H8A 109.4 . . ?
C5 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C10 121.05(19) . . ?
N1 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119.93(19) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 117.56(17) . . ?
C12 C11 C14 120.64(17) . . ?
C10 C11 C14 121.78(17) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N1 C13 C12 120.6(2) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C18 117.57(17) . . ?
C15 C14 C11 121.38(16) . . ?
C18 C14 C11 121.01(17) . . ?
C16 C15 C14 120.45(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N2 C16 C15 120.25(17) . . ?
N2 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C17 C18 120.97(18) . . ?
N2 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C14 119.96(18) . . ?
C17 C18 H18 120.0 . . ?
C14 C18 H18 120.0 . . ?
N2 C19 C20 110.93(15) . . ?
N2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C25 C20 C21 118.77(18) . . ?
C25 C20 C19 123.01(16) . . ?
C21 C20 C19 118.22(17) . . ?
C22 C21 C20 120.41(18) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.63(17) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.85(18) . . ?
C24 C23 C26 119.36(18) . . ?
C22 C23 C26 121.77(17) . . ?
C23 C24 C25 120.66(18) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.67(17) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
O3 C26 O4 125.3(2) . . ?
O3 C26 C23 119.97(18) . . ?
O4 C26 C23 114.76(19) . . ?
C13 N1 C9 120.47(17) . . ?
C13 N1 C8 119.81(18) . . ?
C9 N1 C8 119.72(18) . . ?
C17 N2 C16 120.63(16) . . ?
C17 N2 C19 119.90(16) . . ?
C16 N2 C19 119.35(16) . . ?
C1 O1 H1 115.1 . . ?
H1C O1W H1D 134.3 . . ?
H1A O1D H1B 119.6 . . ?
H2C O2W H2D 99.8 . . ?
H3C O3W H3D 106.5 . . ?
F3B B1 F4B 110.7(6) . . ?
F3B B1 F3 84.7(8) . . ?
F4B B1 F3 88.2(6) . . ?
F3B B1 F2 58.7(9) . . ?
F4B B1 F2 156.0(7) . . ?
F3 B1 F2 110.6(2) . . ?
F3B B1 F1B 110.4(6) . . ?
F4B B1 F1B 110.7(6) . . ?
F3 B1 F1B 148.1(8) . . ?
F2 B1 F1B 60.7(9) . . ?
F3B B1 F1 164.3(9) . . ?
F4B B1 F1 75.2(8) . . ?
F3 B1 F1 110.5(2) . . ?
F2 B1 F1 109.9(2) . . ?
F1B B1 F1 54.3(10) . . ?
F3B B1 F4 68.7(7) . . ?
F4B B1 F4 50.0(7) . . ?
F3 B1 F4 109.8(2) . . ?
F2 B1 F4 107.74(19) . . ?
F1B B1 F4 101.9(8) . . ?
F1 B1 F4 108.28(19) . . ?
F3B B1 F2B 108.6(6) . . ?
F4B B1 F2B 108.4(5) . . ?
F3 B1 F2B 40.2(8) . . ?
F2 B1 F2B 95.6(6) . . ?
F1B B1 F2B 108.0(6) . . ?
F1 B1 F2B 82.2(7) . . ?
F4 B1 F2B 148.5(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
O2 C1 C2 C7 4.0(4) . . . . ?
O1 C1 C2 C7 -176.0(2) . . . . ?
O2 C1 C2 C3 -175.4(3) . . . . ?
O1 C1 C2 C3 4.6(3) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C4 180.0(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C8 -179.4(2) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C8 C5 C6 C7 178.66(18) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C1 C2 C7 C6 179.3(2) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C6 C5 C8 N1 -77.9(2) . . . . ?
C4 C5 C8 N1 101.1(2) . . . . ?
N1 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C10 C11 C14 177.58(18) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C14 C11 C12 C13 -178.37(19) . . . . ?
C11 C12 C13 N1 1.2(3) . . . . ?
C12 C11 C14 C15 154.82(19) . . . . ?
C10 C11 C14 C15 -23.2(3) . . . . ?
C12 C11 C14 C18 -23.0(3) . . . . ?
C10 C11 C14 C18 158.98(19) . . . . ?
C18 C14 C15 C16 3.0(3) . . . . ?
C11 C14 C15 C16 -174.84(18) . . . . ?
C14 C15 C16 N2 0.5(3) . . . . ?
N2 C17 C18 C14 1.3(3) . . . . ?
C15 C14 C18 C17 -3.9(3) . . . . ?
C11 C14 C18 C17 173.95(18) . . . . ?
N2 C19 C20 C25 -7.0(3) . . . . ?
N2 C19 C20 C21 172.45(17) . . . . ?
C25 C20 C21 C22 0.5(3) . . . . ?
C19 C20 C21 C22 -178.92(19) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C21 C22 C23 C26 -179.44(19) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C26 C23 C24 C25 178.90(18) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
C19 C20 C25 C24 178.31(19) . . . . ?
C24 C23 C26 O3 -3.0(3) . . . . ?
C22 C23 C26 O3 175.4(2) . . . . ?
C24 C23 C26 O4 178.18(19) . . . . ?
C22 C23 C26 O4 -3.3(3) . . . . ?
C12 C13 N1 C9 -1.3(3) . . . . ?
C12 C13 N1 C8 178.90(19) . . . . ?
C10 C9 N1 C13 0.5(3) . . . . ?
C10 C9 N1 C8 -179.69(18) . . . . ?
C5 C8 N1 C13 100.8(2) . . . . ?
C5 C8 N1 C9 -78.9(2) . . . . ?
C18 C17 N2 C16 2.4(3) . . . . ?
C18 C17 N2 C19 -173.49(18) . . . . ?
C15 C16 N2 C17 -3.3(3) . . . . ?
C15 C16 N2 C19 172.60(17) . . . . ?
C20 C19 N2 C17 94.4(2) . . . . ?
C20 C19 N2 C16 -81.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4 0.82 1.65 2.462(2) 171.0 1_665
O1W H1C O2 0.85 2.13 2.883(5) 147.7 2_646
O1W H1D O3W 0.85 2.19 2.946(6) 148.3 4_566
O1D H1B O1 0.82 2.28 2.975(12) 142.1 3_667
O2W H2C O1W 0.85 1.82 2.671(5) 177.3 4_565
O2W H2D O3W 0.85 2.01 2.853(4) 169.8 4_565
O3W H3C F1B 0.85 1.90 2.725(17) 162.1 .
O3W H3C F1 0.85 2.17 2.987(3) 162.6 .
O3W H3C F2 0.85 2.61 3.292(3) 138.2 .
O3W H3D O3 0.85 2.04 2.814(3) 150.9 2_556

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.037