# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'George Britovsek'
_publ_contact_author_address     
;
Department of Chemistry
Imperial College of Science, Technology & Medicine
Building RCS1, room 314
Frankland Road
South Kensington
London
SW7 2AY
UNITED KINGDOM
;

_publ_contact_author_email       G.BRITOVSEK@IMPERIAL.AC.UK

_publ_section_title              
;
Lewis and Bronsted Multifunctionality:
An Unusual Heterocycle from the Reaction of Bis(pentafluorophenyl)borinic
Acid with Nitriles
;
loop_
_publ_author_name
'George Britovsek'
'Patricia Hunt'
'Juri Ugolotti'
'Andrew J. P. White'

data_Compound_2a
_database_code_depnum_ccdc_archive 'CCDC 288347'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H5 B2 F20 N O2'
_chemical_formula_weight         764.93

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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                   10.7737(6)
_cell_length_b                   14.0513(7)
_cell_length_c                   18.8781(10)
_cell_angle_alpha                97.147(4)
_cell_angle_beta                 96.075(4)
_cell_angle_gamma                104.631(5)
_cell_volume                     2715.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.2888
_cell_measurement_theta_max      70.9318

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_correction_T_min  0.75661
_exptl_absorpt_correction_T_max  0.82990
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54248
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22893
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         71.14
_reflns_number_total             10017
_reflns_number_gt                8952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0737P)^2^+1.2077P] 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     SHELXL
_refine_ls_extinction_coef       0.00051(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         10017
_refine_ls_number_parameters     938
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_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
B1 B 0.3948(2) 0.67988(15) 0.71195(11) 0.0349(4) Uani 1 1 d . . .
B2 B 0.5459(2) 0.80644(15) 0.64296(11) 0.0357(4) Uani 1 1 d . . .
C1 C 0.2202(2) 0.66265(17) 0.52277(12) 0.0538(5) Uani 1 1 d . . .
H1A H 0.1664 0.5959 0.5252 0.081 Uiso 1 1 calc R . .
H1B H 0.2593 0.6613 0.4782 0.081 Uiso 1 1 calc R . .
H1C H 0.1664 0.7094 0.5233 0.081 Uiso 1 1 calc R . .
C2 C 0.32424(19) 0.69500(13) 0.58583(10) 0.0372(4) Uani 1 1 d . . .
O3 O 0.29854(13) 0.66042(10) 0.64462(7) 0.0433(3) Uani 1 1 d . . .
N4 N 0.43386(16) 0.75707(12) 0.58145(8) 0.0376(3) Uani 1 1 d D . .
H4 H 0.437(3) 0.768(2) 0.5356(6) 0.084(10) Uiso 1 1 d D . .
O5 O 0.48557(12) 0.78233(9) 0.71023(6) 0.0340(3) Uani 1 1 d D . .
H5 H 0.509(3) 0.8296(18) 0.7496(11) 0.093(11) Uiso 1 1 d D . .
C6 C 0.31593(18) 0.68341(14) 0.78045(10) 0.0371(4) Uani 1 1 d . . .
C7 C 0.2077(2) 0.60520(15) 0.78290(11) 0.0418(4) Uani 1 1 d . . .
F7 F 0.17226(13) 0.52744(9) 0.72843(7) 0.0533(3) Uani 1 1 d . . .
C8 C 0.1342(2) 0.60163(16) 0.83870(13) 0.0471(5) Uani 1 1 d . . .
F8 F 0.03103(14) 0.52424(11) 0.83760(9) 0.0663(4) Uani 1 1 d . . .
C9 C 0.1691(2) 0.67780(18) 0.89625(12) 0.0491(5) Uani 1 1 d . . .
F9 F 0.10163(15) 0.67442(12) 0.95189(8) 0.0674(4) Uani 1 1 d . . .
C10 C 0.2760(2) 0.75617(16) 0.89726(10) 0.0443(5) Uani 1 1 d . . .
F10 F 0.31130(14) 0.83045(11) 0.95326(6) 0.0582(3) Uani 1 1 d . . .
C11 C 0.34637(18) 0.75756(14) 0.84008(10) 0.0384(4) Uani 1 1 d . . .
F11 F 0.45022(11) 0.83731(9) 0.84466(6) 0.0466(3) Uani 1 1 d . . .
C12 C 0.48029(18) 0.59958(13) 0.71269(10) 0.0359(4) Uani 1 1 d . . .
C13 C 0.4612(2) 0.51324(16) 0.66419(12) 0.0489(5) Uani 1 1 d . . .
F13 F 0.36012(16) 0.48554(12) 0.61054(9) 0.0776(5) Uani 1 1 d . . .
C14 C 0.5445(3) 0.45264(17) 0.66596(15) 0.0611(6) Uani 1 1 d . . .
F14 F 0.5222(2) 0.37087(13) 0.61640(12) 0.1025(7) Uani 1 1 d . . .
C15 C 0.6500(2) 0.47558(17) 0.71887(15) 0.0592(6) Uani 1 1 d . . .
F15 F 0.73135(18) 0.41814(13) 0.72099(12) 0.0968(7) Uani 1 1 d . . .
C16 C 0.6712(2) 0.55942(17) 0.76951(13) 0.0513(5) Uani 1 1 d . . .
F16 F 0.77439(16) 0.58341(12) 0.82100(10) 0.0835(5) Uani 1 1 d . . .
C17 C 0.58742(19) 0.61834(14) 0.76546(10) 0.0392(4) Uani 1 1 d . . .
F17 F 0.61495(13) 0.70155(9) 0.81515(7) 0.0524(3) Uani 1 1 d . . .
C18 C 0.58453(18) 0.92618(14) 0.64334(10) 0.0371(4) Uani 1 1 d . . .
C19 C 0.59371(19) 0.99910(14) 0.70186(11) 0.0401(4) Uani 1 1 d . . .
F19 F 0.57511(13) 0.97310(9) 0.76771(6) 0.0519(3) Uani 1 1 d . . .
C20 C 0.6215(2) 1.10001(15) 0.69859(13) 0.0489(5) Uani 1 1 d . . .
F20 F 0.62783(16) 1.16575(10) 0.75739(9) 0.0696(4) Uani 1 1 d . . .
C21 C 0.6433(2) 1.13131(16) 0.63319(14) 0.0529(5) Uani 1 1 d . . .
F21 F 0.66939(17) 1.22852(10) 0.62818(11) 0.0766(5) Uani 1 1 d . . .
C22 C 0.6390(2) 1.06287(17) 0.57423(13) 0.0491(5) Uani 1 1 d . . .
F22 F 0.66402(15) 1.09358(11) 0.51118(8) 0.0665(4) Uani 1 1 d . . .
C23 C 0.61043(19) 0.96325(15) 0.57992(11) 0.0417(4) Uani 1 1 d . . .
F23 F 0.60788(13) 0.89890(10) 0.52006(7) 0.0534(3) Uani 1 1 d . . .
C24 C 0.6701(2) 0.75977(14) 0.63871(10) 0.0402(4) Uani 1 1 d . . .
C25 C 0.6798(3) 0.68361(18) 0.58727(12) 0.0549(6) Uani 1 1 d . . .
F25 F 0.58360(19) 0.64252(13) 0.53248(8) 0.0838(5) Uani 1 1 d . . .
C26 C 0.7851(3) 0.6431(2) 0.58982(15) 0.0671(7) Uani 1 1 d . . .
F26 F 0.7872(2) 0.56765(16) 0.53939(11) 0.1039(7) Uani 1 1 d . . .
C27 C 0.8856(3) 0.6782(2) 0.64516(17) 0.0630(7) Uani 1 1 d . . .
F27 F 0.98710(18) 0.63924(15) 0.64851(13) 0.0948(6) Uani 1 1 d . . .
C28 C 0.8813(2) 0.75382(18) 0.69759(15) 0.0557(6) Uani 1 1 d . . .
F28 F 0.97800(13) 0.78692(12) 0.75270(11) 0.0792(5) Uani 1 1 d . . .
C29 C 0.77560(19) 0.79294(15) 0.69282(12) 0.0433(4) Uani 1 1 d . . .
F29 F 0.77501(12) 0.86622(9) 0.74650(7) 0.0541(3) Uani 1 1 d . . .
B1' B -0.1117(2) 0.92621(16) 0.14799(12) 0.0372(4) Uani 1 1 d . . .
B2' B -0.2287(2) 0.74042(17) 0.16154(13) 0.0418(5) Uani 1 1 d . . .
C1' C -0.4658(2) 0.88762(18) 0.08715(13) 0.0517(5) Uani 1 1 d . . .
H1'1 H -0.4688 0.9507 0.1147 0.078 Uiso 1 1 calc R . .
H1'2 H -0.5405 0.8344 0.0935 0.078 Uiso 1 1 calc R . .
H1'3 H -0.4682 0.8937 0.0359 0.078 Uiso 1 1 calc R . .
C2' C -0.34412(19) 0.86348(15) 0.11346(11) 0.0413(4) Uani 1 1 d . . .
O3' O -0.23680(12) 0.92625(10) 0.10567(7) 0.0407(3) Uani 1 1 d . . .
N4' N -0.34434(16) 0.78496(14) 0.14316(10) 0.0466(4) Uani 1 1 d D . .
H4' H -0.4226(12) 0.7473(17) 0.1487(15) 0.061(7) Uiso 1 1 d D . .
O5' O -0.11477(13) 0.81596(10) 0.14090(7) 0.0392(3) Uani 1 1 d D . .
H5' H -0.048(2) 0.794(2) 0.1271(18) 0.087(10) Uiso 1 1 d D . .
C6' C 0.00779(18) 0.98876(14) 0.11311(10) 0.0361(4) Uani 1 1 d . . .
C7' C 0.00929(19) 1.08434(15) 0.10005(11) 0.0409(4) Uani 1 1 d . . .
F7' F -0.09337(12) 1.11931(9) 0.11132(8) 0.0581(3) Uani 1 1 d . . .
C8' C 0.1120(2) 1.14750(15) 0.07690(12) 0.0456(5) Uani 1 1 d . . .
F8' F 0.10800(14) 1.23922(10) 0.06609(9) 0.0674(4) Uani 1 1 d . . .
C9' C 0.22001(19) 1.11617(15) 0.06536(10) 0.0412(4) Uani 1 1 d . . .
F9' F 0.32142(12) 1.17730(10) 0.04390(7) 0.0537(3) Uani 1 1 d . . .
C10' C 0.22364(18) 1.02174(15) 0.07639(11) 0.0417(4) Uani 1 1 d . . .
F10' F 0.32836(12) 0.99058(10) 0.06466(8) 0.0561(3) Uani 1 1 d . . .
C11' C 0.11862(19) 0.96090(14) 0.09985(10) 0.0388(4) Uani 1 1 d . . .
F11' F 0.12878(12) 0.86893(9) 0.11024(8) 0.0543(3) Uani 1 1 d . . .
C12' C -0.10612(18) 0.97058(14) 0.23308(10) 0.0384(4) Uani 1 1 d . . .
C13' C -0.1890(2) 1.02136(16) 0.26186(11) 0.0444(4) Uani 1 1 d . . .
F13' F -0.28767(13) 1.03838(11) 0.21896(7) 0.0619(4) Uani 1 1 d . . .
C14' C -0.1784(2) 1.05839(18) 0.33407(12) 0.0519(5) Uani 1 1 d . . .
F14' F -0.26222(15) 1.10731(13) 0.35784(8) 0.0738(4) Uani 1 1 d . . .
C15' C -0.0816(2) 1.04472(19) 0.38223(12) 0.0530(5) Uani 1 1 d . . .
F15' F -0.07014(16) 1.07955(15) 0.45230(8) 0.0796(5) Uani 1 1 d . . .
C16' C 0.0046(2) 0.99541(17) 0.35660(11) 0.0480(5) Uani 1 1 d . . .
F16' F 0.09931(14) 0.98128(13) 0.40285(7) 0.0699(4) Uani 1 1 d . . .
C17' C -0.00844(18) 0.96069(15) 0.28388(11) 0.0398(4) Uani 1 1 d . . .
F17' F 0.07951(11) 0.91417(9) 0.26176(7) 0.0473(3) Uani 1 1 d . . .
C18' C -0.25738(19) 0.63322(15) 0.10933(11) 0.0420(4) Uani 1 1 d . . .
C19' C -0.1796(2) 0.60669(15) 0.06072(11) 0.0429(4) Uani 1 1 d . . .
F19' F -0.06231(12) 0.66866(9) 0.05799(7) 0.0496(3) Uani 1 1 d . . .
C20' C -0.2142(2) 0.51753(16) 0.01303(12) 0.0496(5) Uani 1 1 d . . .
F20' F -0.13686(16) 0.49714(11) -0.03390(8) 0.0653(4) Uani 1 1 d . . .
C21' C -0.3304(2) 0.44956(16) 0.01560(13) 0.0554(6) Uani 1 1 d . . .
F21' F -0.36664(17) 0.36247(10) -0.02964(9) 0.0753(5) Uani 1 1 d . . .
C22' C -0.4098(2) 0.47060(16) 0.06479(14) 0.0545(6) Uani 1 1 d . . .
F22' F -0.52228(15) 0.40428(11) 0.06752(10) 0.0748(4) Uani 1 1 d . . .
C23' C -0.3719(2) 0.56121(17) 0.10959(12) 0.0483(5) Uani 1 1 d . . .
F23' F -0.45437(13) 0.58061(11) 0.15582(8) 0.0632(4) Uani 1 1 d . . .
C24' C -0.1992(2) 0.73316(15) 0.24684(12) 0.0458(5) Uani 1 1 d . . .
C25' C -0.2665(3) 0.75831(19) 0.30164(14) 0.0588(6) Uani 1 1 d . . .
F25' F -0.37428(18) 0.78861(16) 0.28642(10) 0.0864(5) Uani 1 1 d . . .
C26' C -0.2262(3) 0.7565(2) 0.37405(15) 0.0717(8) Uani 1 1 d . . .
F26' F -0.2924(2) 0.78617(18) 0.42523(10) 0.1072(7) Uani 1 1 d . . .
C27' C -0.1176(3) 0.7261(2) 0.39325(14) 0.0701(7) Uani 1 1 d . . .
F27' F -0.0799(2) 0.72330(17) 0.46261(9) 0.1028(7) Uani 1 1 d . . .
C28' C -0.0492(3) 0.6993(2) 0.34114(14) 0.0622(6) Uani 1 1 d . . .
F28' F 0.05748(18) 0.66937(17) 0.35966(9) 0.0912(6) Uani 1 1 d . . .
C29' C -0.0897(2) 0.70409(16) 0.27003(12) 0.0486(5) Uani 1 1 d . . .
F29' F -0.01583(13) 0.68104(11) 0.22104(7) 0.0586(3) 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 0.0381(10) 0.0332(10) 0.0326(10) 0.0044(8) 0.0014(8) 0.0103(8)
B2 0.0444(11) 0.0345(10) 0.0310(9) 0.0060(8) 0.0061(8) 0.0147(8)
C1 0.0587(13) 0.0516(12) 0.0453(11) 0.0019(9) -0.0120(10) 0.0149(10)
C2 0.0452(10) 0.0342(9) 0.0341(9) 0.0024(7) 0.0005(8) 0.0173(8)
O3 0.0442(7) 0.0441(7) 0.0399(7) 0.0086(6) -0.0007(6) 0.0103(6)
N4 0.0453(9) 0.0395(8) 0.0274(7) 0.0067(6) 0.0029(6) 0.0104(7)
O5 0.0412(7) 0.0314(6) 0.0304(6) 0.0037(5) 0.0046(5) 0.0124(5)
C6 0.0391(9) 0.0402(10) 0.0361(9) 0.0092(7) 0.0035(7) 0.0172(8)
C7 0.0448(10) 0.0401(10) 0.0446(10) 0.0103(8) 0.0078(8) 0.0166(8)
F7 0.0584(7) 0.0394(6) 0.0576(7) 0.0040(5) 0.0124(6) 0.0049(5)
C8 0.0441(11) 0.0474(11) 0.0592(13) 0.0217(10) 0.0151(9) 0.0196(9)
F8 0.0565(8) 0.0615(8) 0.0876(10) 0.0271(7) 0.0294(7) 0.0126(6)
C9 0.0522(12) 0.0651(14) 0.0472(11) 0.0230(10) 0.0204(9) 0.0349(11)
F9 0.0709(9) 0.0914(11) 0.0611(8) 0.0281(8) 0.0366(7) 0.0411(8)
C10 0.0526(11) 0.0545(12) 0.0342(9) 0.0073(8) 0.0044(8) 0.0304(10)
F10 0.0657(8) 0.0764(9) 0.0372(6) -0.0033(6) 0.0055(5) 0.0343(7)
C11 0.0401(9) 0.0432(10) 0.0355(9) 0.0070(8) 0.0034(7) 0.0178(8)
F11 0.0492(6) 0.0482(6) 0.0380(6) -0.0020(5) 0.0035(5) 0.0103(5)
C12 0.0401(9) 0.0328(9) 0.0357(9) 0.0061(7) 0.0060(7) 0.0107(7)
C13 0.0499(11) 0.0421(11) 0.0509(12) -0.0047(9) -0.0051(9) 0.0163(9)
F13 0.0772(10) 0.0643(9) 0.0785(10) -0.0316(8) -0.0311(8) 0.0339(8)
C14 0.0690(15) 0.0407(11) 0.0706(15) -0.0118(11) -0.0034(12) 0.0250(11)
F14 0.1103(14) 0.0729(11) 0.1143(15) -0.0489(10) -0.0321(11) 0.0567(11)
C15 0.0559(13) 0.0444(12) 0.0804(17) 0.0023(11) 0.0017(12) 0.0261(10)
F15 0.0870(12) 0.0724(10) 0.1335(16) -0.0185(10) -0.0194(11) 0.0572(10)
C16 0.0457(11) 0.0462(11) 0.0602(13) 0.0063(10) -0.0069(10) 0.0164(9)
F16 0.0736(10) 0.0744(10) 0.0969(12) -0.0101(9) -0.0362(9) 0.0411(8)
C17 0.0447(10) 0.0335(9) 0.0387(9) 0.0040(7) 0.0022(8) 0.0114(8)
F17 0.0615(7) 0.0464(6) 0.0453(6) -0.0065(5) -0.0129(5) 0.0224(6)
C18 0.0361(9) 0.0364(9) 0.0428(10) 0.0101(8) 0.0061(7) 0.0147(7)
C19 0.0406(10) 0.0358(9) 0.0449(10) 0.0060(8) 0.0069(8) 0.0115(8)
F19 0.0680(8) 0.0407(6) 0.0434(6) -0.0010(5) 0.0119(6) 0.0102(6)
C20 0.0452(11) 0.0354(10) 0.0650(13) -0.0002(9) 0.0079(10) 0.0125(8)
F20 0.0844(10) 0.0374(7) 0.0821(10) -0.0084(6) 0.0178(8) 0.0135(6)
C21 0.0497(12) 0.0344(10) 0.0791(16) 0.0188(10) 0.0088(11) 0.0150(9)
F21 0.0872(11) 0.0349(7) 0.1134(13) 0.0249(7) 0.0189(9) 0.0183(7)
C22 0.0456(11) 0.0493(12) 0.0597(13) 0.0258(10) 0.0086(9) 0.0172(9)
F22 0.0752(9) 0.0622(8) 0.0696(9) 0.0372(7) 0.0153(7) 0.0176(7)
C23 0.0426(10) 0.0423(10) 0.0443(10) 0.0106(8) 0.0070(8) 0.0167(8)
F23 0.0693(8) 0.0545(7) 0.0424(6) 0.0138(5) 0.0174(6) 0.0206(6)
C24 0.0525(11) 0.0355(9) 0.0392(10) 0.0108(8) 0.0156(8) 0.0179(8)
C25 0.0767(15) 0.0559(13) 0.0423(11) 0.0062(10) 0.0143(11) 0.0346(12)
F25 0.1186(14) 0.0869(11) 0.0506(8) -0.0217(8) -0.0089(8) 0.0607(11)
C26 0.097(2) 0.0616(15) 0.0635(15) 0.0098(12) 0.0366(15) 0.0488(15)
F26 0.1498(18) 0.1025(14) 0.0849(12) -0.0107(10) 0.0292(12) 0.0873(14)
C27 0.0587(14) 0.0627(15) 0.0865(18) 0.0246(13) 0.0311(14) 0.0359(12)
F27 0.0809(11) 0.0983(13) 0.1346(17) 0.0264(12) 0.0379(11) 0.0643(10)
C28 0.0452(12) 0.0490(12) 0.0787(16) 0.0185(11) 0.0157(11) 0.0164(10)
F28 0.0421(7) 0.0704(9) 0.1202(14) 0.0090(9) -0.0093(8) 0.0179(7)
C29 0.0417(10) 0.0367(10) 0.0554(12) 0.0104(9) 0.0124(9) 0.0136(8)
F29 0.0467(6) 0.0467(7) 0.0636(8) -0.0049(6) -0.0047(6) 0.0149(5)
B1' 0.0353(10) 0.0373(11) 0.0411(11) 0.0053(8) 0.0015(8) 0.0158(8)
B2' 0.0377(11) 0.0428(11) 0.0478(12) 0.0103(9) 0.0091(9) 0.0131(9)
C1' 0.0388(10) 0.0609(13) 0.0563(12) 0.0035(10) -0.0002(9) 0.0207(9)
C2' 0.0375(10) 0.0467(11) 0.0399(10) 0.0019(8) 0.0046(8) 0.0144(8)
O3' 0.0367(7) 0.0434(7) 0.0424(7) 0.0057(6) 0.0007(5) 0.0140(6)
N4' 0.0360(8) 0.0480(10) 0.0591(11) 0.0132(8) 0.0115(8) 0.0133(7)
O5' 0.0380(7) 0.0358(7) 0.0466(7) 0.0064(5) 0.0080(6) 0.0140(5)
C6' 0.0373(9) 0.0368(9) 0.0344(9) 0.0024(7) 0.0007(7) 0.0137(7)
C7' 0.0382(10) 0.0427(10) 0.0441(10) 0.0072(8) 0.0004(8) 0.0171(8)
F7' 0.0461(7) 0.0482(7) 0.0897(10) 0.0195(7) 0.0091(6) 0.0262(6)
C8' 0.0496(11) 0.0398(10) 0.0466(11) 0.0116(8) -0.0039(9) 0.0128(9)
F8' 0.0651(8) 0.0488(7) 0.0940(11) 0.0325(7) 0.0058(8) 0.0179(6)
C9' 0.0411(10) 0.0431(10) 0.0331(9) 0.0026(8) 0.0017(7) 0.0032(8)
F9' 0.0513(7) 0.0547(7) 0.0463(7) 0.0044(5) 0.0079(5) -0.0006(6)
C10' 0.0361(9) 0.0462(11) 0.0397(10) -0.0042(8) 0.0039(8) 0.0114(8)
F10' 0.0413(6) 0.0540(7) 0.0727(8) -0.0045(6) 0.0163(6) 0.0159(5)
C11' 0.0405(10) 0.0351(9) 0.0408(10) 0.0020(7) 0.0029(8) 0.0133(8)
F11' 0.0471(6) 0.0391(6) 0.0843(9) 0.0107(6) 0.0180(6) 0.0215(5)
C12' 0.0365(9) 0.0383(9) 0.0414(10) 0.0050(8) 0.0044(8) 0.0133(8)
C13' 0.0413(10) 0.0476(11) 0.0463(11) 0.0027(9) 0.0023(8) 0.0196(9)
F13' 0.0593(8) 0.0796(9) 0.0568(8) -0.0026(7) -0.0016(6) 0.0470(7)
C14' 0.0484(11) 0.0570(13) 0.0523(12) -0.0045(10) 0.0107(10) 0.0226(10)
F14' 0.0715(9) 0.0909(11) 0.0661(9) -0.0132(8) 0.0142(7) 0.0454(8)
C15' 0.0510(12) 0.0643(14) 0.0388(11) -0.0026(10) 0.0064(9) 0.0118(10)
F15' 0.0765(10) 0.1138(14) 0.0425(7) -0.0143(8) 0.0047(7) 0.0290(9)
C16' 0.0391(10) 0.0595(13) 0.0422(11) 0.0068(9) -0.0017(8) 0.0116(9)
F16' 0.0543(8) 0.1076(12) 0.0470(7) 0.0094(7) -0.0085(6) 0.0281(8)
C17' 0.0338(9) 0.0420(10) 0.0443(10) 0.0052(8) 0.0053(8) 0.0121(8)
F17' 0.0375(6) 0.0562(7) 0.0519(7) 0.0063(5) 0.0021(5) 0.0220(5)
C18' 0.0425(10) 0.0414(10) 0.0434(10) 0.0132(8) 0.0015(8) 0.0126(8)
C19' 0.0464(10) 0.0405(10) 0.0426(10) 0.0103(8) 0.0015(8) 0.0136(8)
F19' 0.0494(6) 0.0461(6) 0.0542(7) 0.0051(5) 0.0152(5) 0.0127(5)
C20' 0.0598(13) 0.0447(11) 0.0454(11) 0.0079(9) -0.0006(9) 0.0193(10)
F20' 0.0851(10) 0.0585(8) 0.0546(8) -0.0030(6) 0.0109(7) 0.0289(7)
C21' 0.0679(14) 0.0379(11) 0.0538(13) 0.0047(9) -0.0162(11) 0.0139(10)
F21' 0.0938(11) 0.0436(7) 0.0738(10) -0.0056(7) -0.0212(8) 0.0128(7)
C22' 0.0504(12) 0.0428(11) 0.0644(14) 0.0197(10) -0.0091(11) 0.0035(9)
F22' 0.0625(9) 0.0517(8) 0.0967(12) 0.0248(8) -0.0078(8) -0.0072(7)
C23' 0.0462(11) 0.0485(11) 0.0511(11) 0.0166(9) 0.0040(9) 0.0115(9)
F23' 0.0523(7) 0.0619(8) 0.0767(9) 0.0223(7) 0.0200(7) 0.0078(6)
C24' 0.0488(11) 0.0396(10) 0.0486(11) 0.0074(8) 0.0129(9) 0.0085(9)
C25' 0.0606(14) 0.0605(14) 0.0595(14) 0.0108(11) 0.0224(11) 0.0174(11)
F25' 0.0827(11) 0.1181(14) 0.0817(11) 0.0254(10) 0.0420(9) 0.0521(11)
C26' 0.0859(19) 0.0706(17) 0.0521(14) 0.0005(12) 0.0314(14) 0.0046(14)
F26' 0.1202(16) 0.1326(18) 0.0671(11) -0.0023(11) 0.0485(11) 0.0252(13)
C27' 0.0796(18) 0.0726(17) 0.0447(13) 0.0077(12) 0.0013(12) 0.0002(14)
F27' 0.1149(15) 0.1301(17) 0.0404(8) 0.0094(9) -0.0032(9) -0.0006(13)
C28' 0.0637(15) 0.0616(14) 0.0525(13) 0.0077(11) -0.0026(11) 0.0061(12)
F28' 0.0806(11) 0.1273(16) 0.0667(10) 0.0227(10) -0.0167(8) 0.0374(11)
C29' 0.0538(12) 0.0434(11) 0.0458(11) 0.0065(9) 0.0036(9) 0.0099(9)
F29' 0.0592(8) 0.0705(9) 0.0526(7) 0.0067(6) 0.0034(6) 0.0324(7)

_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 O3 1.503(2) . ?
B1 O5 1.529(2) . ?
B1 C6 1.623(3) . ?
B1 C12 1.627(3) . ?
B2 O5 1.523(2) . ?
B2 N4 1.539(3) . ?
B2 C18 1.627(3) . ?
B2 C24 1.636(3) . ?
C1 C2 1.485(3) . ?
C2 O3 1.295(2) . ?
C2 N4 1.296(3) . ?
C6 C11 1.385(3) . ?
C6 C7 1.395(3) . ?
C7 F7 1.350(2) . ?
C7 C8 1.382(3) . ?
C8 F8 1.340(3) . ?
C8 C9 1.374(3) . ?
C9 F9 1.338(2) . ?
C9 C10 1.374(3) . ?
C10 F10 1.338(2) . ?
C10 C11 1.383(3) . ?
C11 F11 1.355(2) . ?
C12 C13 1.382(3) . ?
C12 C17 1.390(3) . ?
C13 F13 1.348(3) . ?
C13 C14 1.386(3) . ?
C14 F14 1.341(3) . ?
C14 C15 1.374(4) . ?
C15 F15 1.334(3) . ?
C15 C16 1.375(3) . ?
C16 F16 1.340(3) . ?
C16 C17 1.373(3) . ?
C17 F17 1.352(2) . ?
C18 C19 1.387(3) . ?
C18 C23 1.391(3) . ?
C19 F19 1.359(2) . ?
C19 C20 1.384(3) . ?
C20 F20 1.337(3) . ?
C20 C21 1.385(4) . ?
C21 F21 1.341(2) . ?
C21 C22 1.366(4) . ?
C22 F22 1.346(3) . ?
C22 C23 1.376(3) . ?
C23 F23 1.350(2) . ?
C24 C25 1.385(3) . ?
C24 C29 1.386(3) . ?
C25 F25 1.341(3) . ?
C25 C26 1.391(4) . ?
C26 F26 1.340(3) . ?
C26 C27 1.368(4) . ?
C27 F27 1.341(3) . ?
C27 C28 1.372(4) . ?
C28 F28 1.338(3) . ?
C28 C29 1.383(3) . ?
C29 F29 1.354(2) . ?
B1' O3' 1.492(2) . ?
B1' O5' 1.530(2) . ?
B1' C6' 1.617(3) . ?
B1' C12' 1.638(3) . ?
B2' O5' 1.527(3) . ?
B2' N4' 1.556(3) . ?
B2' C24' 1.629(3) . ?
B2' C18' 1.633(3) . ?
C1' C2' 1.486(3) . ?
C2' N4' 1.298(3) . ?
C2' O3' 1.300(2) . ?
C6' C11' 1.385(3) . ?
C6' C7' 1.392(3) . ?
C7' F7' 1.345(2) . ?
C7' C8' 1.381(3) . ?
C8' F8' 1.340(2) . ?
C8' C9' 1.372(3) . ?
C9' F9' 1.342(2) . ?
C9' C10' 1.378(3) . ?
C10' F10' 1.339(2) . ?
C10' C11' 1.385(3) . ?
C11' F11' 1.360(2) . ?
C12' C13' 1.389(3) . ?
C12' C17' 1.393(3) . ?
C13' F13' 1.355(2) . ?
C13' C14' 1.379(3) . ?
C14' F14' 1.346(2) . ?
C14' C15' 1.376(3) . ?
C15' F15' 1.334(3) . ?
C15' C16' 1.384(3) . ?
C16' F16' 1.342(2) . ?
C16' C17' 1.379(3) . ?
C17' F17' 1.352(2) . ?
C18' C23' 1.385(3) . ?
C18' C19' 1.385(3) . ?
C19' F19' 1.351(2) . ?
C19' C20' 1.390(3) . ?
C20' F20' 1.332(3) . ?
C20' C21' 1.380(3) . ?
C21' F21' 1.344(3) . ?
C21' C22' 1.381(4) . ?
C22' F22' 1.340(3) . ?
C22' C23' 1.378(3) . ?
C23' F23' 1.361(3) . ?
C24' C25' 1.385(3) . ?
C24' C29' 1.389(3) . ?
C25' F25' 1.350(3) . ?
C25' C26' 1.395(4) . ?
C26' F26' 1.346(3) . ?
C26' C27' 1.372(5) . ?
C27' F27' 1.338(3) . ?
C27' C28' 1.362(4) . ?
C28' F28' 1.347(3) . ?
C28' C29' 1.382(3) . ?
C29' F29' 1.344(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 B1 O5 104.30(14) . . ?
O3 B1 C6 107.69(15) . . ?
O5 B1 C6 110.60(15) . . ?
O3 B1 C12 112.84(15) . . ?
O5 B1 C12 108.44(15) . . ?
C6 B1 C12 112.67(15) . . ?
O5 B2 N4 103.02(15) . . ?
O5 B2 C18 109.82(15) . . ?
N4 B2 C18 108.53(15) . . ?
O5 B2 C24 109.40(14) . . ?
N4 B2 C24 112.90(15) . . ?
C18 B2 C24 112.71(16) . . ?
O3 C2 N4 122.56(17) . . ?
O3 C2 C1 116.97(18) . . ?
N4 C2 C1 120.44(18) . . ?
C2 O3 B1 124.13(15) . . ?
C2 N4 B2 127.30(16) . . ?
B2 O5 B1 121.22(14) . . ?
C11 C6 C7 114.20(18) . . ?
C11 C6 B1 126.27(17) . . ?
C7 C6 B1 119.52(17) . . ?
F7 C7 C8 117.33(19) . . ?
F7 C7 C6 118.91(17) . . ?
C8 C7 C6 123.8(2) . . ?
F8 C8 C9 120.06(19) . . ?
F8 C8 C7 120.7(2) . . ?
C9 C8 C7 119.2(2) . . ?
F9 C9 C8 120.2(2) . . ?
F9 C9 C10 120.1(2) . . ?
C8 C9 C10 119.59(19) . . ?
F10 C10 C9 120.06(19) . . ?
F10 C10 C11 120.4(2) . . ?
C9 C10 C11 119.49(19) . . ?
F11 C11 C10 116.22(17) . . ?
F11 C11 C6 120.06(17) . . ?
C10 C11 C6 123.72(19) . . ?
C13 C12 C17 114.24(17) . . ?
C13 C12 B1 126.99(17) . . ?
C17 C12 B1 118.74(16) . . ?
F13 C13 C12 120.50(18) . . ?
F13 C13 C14 116.44(19) . . ?
C12 C13 C14 123.0(2) . . ?
F14 C14 C15 119.6(2) . . ?
F14 C14 C13 120.2(2) . . ?
C15 C14 C13 120.2(2) . . ?
F15 C15 C14 120.8(2) . . ?
F15 C15 C16 120.3(2) . . ?
C14 C15 C16 118.9(2) . . ?
F16 C16 C17 121.1(2) . . ?
F16 C16 C15 119.65(19) . . ?
C17 C16 C15 119.3(2) . . ?
F17 C17 C16 116.89(17) . . ?
F17 C17 C12 118.72(16) . . ?
C16 C17 C12 124.35(18) . . ?
C19 C18 C23 114.02(17) . . ?
C19 C18 B2 126.50(17) . . ?
C23 C18 B2 119.47(17) . . ?
F19 C19 C20 115.78(18) . . ?
F19 C19 C18 119.99(17) . . ?
C20 C19 C18 124.23(19) . . ?
F20 C20 C19 120.7(2) . . ?
F20 C20 C21 120.81(19) . . ?
C19 C20 C21 118.5(2) . . ?
F21 C21 C22 120.4(2) . . ?
F21 C21 C20 119.9(2) . . ?
C22 C21 C20 119.71(19) . . ?
F22 C22 C21 119.69(19) . . ?
F22 C22 C23 120.5(2) . . ?
C21 C22 C23 119.8(2) . . ?
F23 C23 C22 117.29(18) . . ?
F23 C23 C18 118.99(17) . . ?
C22 C23 C18 123.7(2) . . ?
C25 C24 C29 113.93(19) . . ?
C25 C24 B2 126.47(19) . . ?
C29 C24 B2 119.50(17) . . ?
F25 C25 C24 120.6(2) . . ?
F25 C25 C26 116.1(2) . . ?
C24 C25 C26 123.3(2) . . ?
F26 C26 C27 119.6(2) . . ?
F26 C26 C25 120.4(3) . . ?
C27 C26 C25 120.0(2) . . ?
F27 C27 C26 120.6(3) . . ?
F27 C27 C28 120.2(3) . . ?
C26 C27 C28 119.2(2) . . ?
F28 C28 C27 119.4(2) . . ?
F28 C28 C29 121.5(2) . . ?
C27 C28 C29 119.1(2) . . ?
F29 C29 C28 116.8(2) . . ?
F29 C29 C24 118.73(17) . . ?
C28 C29 C24 124.5(2) . . ?
O3' B1' O5' 104.01(15) . . ?
O3' B1' C6' 109.54(15) . . ?
O5' B1' C6' 111.37(15) . . ?
O3' B1' C12' 110.48(15) . . ?
O5' B1' C12' 109.28(15) . . ?
C6' B1' C12' 111.89(15) . . ?
O5' B2' N4' 102.64(16) . . ?
O5' B2' C24' 109.07(17) . . ?
N4' B2' C24' 113.41(17) . . ?
O5' B2' C18' 110.46(16) . . ?
N4' B2' C18' 107.65(17) . . ?
C24' B2' C18' 113.10(17) . . ?
N4' C2' O3' 121.68(17) . . ?
N4' C2' C1' 122.24(19) . . ?
O3' C2' C1' 116.08(18) . . ?
C2' O3' B1' 120.20(15) . . ?
C2' N4' B2' 128.11(17) . . ?
B2' O5' B1' 120.49(14) . . ?
C11' C6' C7' 114.10(17) . . ?
C11' C6' B1' 126.53(16) . . ?
C7' C6' B1' 119.11(16) . . ?
F7' C7' C8' 117.02(17) . . ?
F7' C7' C6' 119.20(18) . . ?
C8' C7' C6' 123.77(18) . . ?
F8' C8' C9' 119.62(19) . . ?
F8' C8' C7' 120.84(19) . . ?
C9' C8' C7' 119.53(18) . . ?
F9' C9' C8' 120.19(18) . . ?
F9' C9' C10' 120.38(18) . . ?
C8' C9' C10' 119.43(18) . . ?
F10' C10' C9' 119.64(18) . . ?
F10' C10' C11' 121.20(18) . . ?
C9' C10' C11' 119.16(18) . . ?
F11' C11' C6' 119.78(17) . . ?
F11' C11' C10' 116.22(17) . . ?
C6' C11' C10' 123.99(18) . . ?
C13' C12' C17' 113.93(18) . . ?
C13' C12' B1' 126.60(17) . . ?
C17' C12' B1' 119.44(16) . . ?
F13' C13' C14' 115.12(18) . . ?
F13' C13' C12' 120.86(18) . . ?
C14' C13' C12' 124.03(19) . . ?
F14' C14' C15' 119.8(2) . . ?
F14' C14' C13' 120.6(2) . . ?
C15' C14' C13' 119.67(19) . . ?
F15' C15' C14' 120.6(2) . . ?
F15' C15' C16' 120.5(2) . . ?
C14' C15' C16' 118.90(19) . . ?
F16' C16' C17' 120.8(2) . . ?
F16' C16' C15' 119.65(19) . . ?
C17' C16' C15' 119.58(19) . . ?
F17' C17' C16' 117.03(17) . . ?
F17' C17' C12' 119.10(17) . . ?
C16' C17' C12' 123.87(18) . . ?
C23' C18' C19' 114.61(19) . . ?
C23' C18' B2' 119.11(19) . . ?
C19' C18' B2' 126.22(18) . . ?
F19' C19' C18' 120.16(18) . . ?
F19' C19' C20' 116.10(19) . . ?
C18' C19' C20' 123.7(2) . . ?
F20' C20' C21' 120.3(2) . . ?
F20' C20' C19' 121.1(2) . . ?
C21' C20' C19' 118.6(2) . . ?
F21' C21' C20' 120.1(2) . . ?
F21' C21' C22' 119.8(2) . . ?
C20' C21' C22' 120.1(2) . . ?
F22' C22' C23' 121.2(2) . . ?
F22' C22' C21' 120.1(2) . . ?
C23' C22' C21' 118.8(2) . . ?
F23' C23' C22' 117.1(2) . . ?
F23' C23' C18' 118.8(2) . . ?
C22' C23' C18' 124.1(2) . . ?
C25' C24' C29' 114.2(2) . . ?
C25' C24' B2' 127.8(2) . . ?
C29' C24' B2' 117.85(18) . . ?
F25' C25' C24' 120.2(2) . . ?
F25' C25' C26' 117.0(2) . . ?
C24' C25' C26' 122.8(3) . . ?
F26' C26' C27' 120.0(3) . . ?
F26' C26' C25' 120.1(3) . . ?
C27' C26' C25' 120.0(2) . . ?
F27' C27' C28' 120.7(3) . . ?
F27' C27' C26' 120.0(3) . . ?
C28' C27' C26' 119.3(2) . . ?
F28' C28' C27' 119.6(2) . . ?
F28' C28' C29' 121.0(2) . . ?
C27' C28' C29' 119.4(3) . . ?
F29' C29' C28' 117.1(2) . . ?
F29' C29' C24' 118.63(19) . . ?
C28' C29' C24' 124.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        71.14
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.050

#===END