# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2195

data_global

_journal_coden_Cambridge         186 
_journal_volume                  ?                    
_journal_page_first              ?  
_journal_year                    ?

loop_
_publ_author_name
'Rajendra P. Singh'
'Brendan Twamley'
'Jean'ne Shreeve'



data_bt115 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             '2[H3O]+[(C6F13)2PO2]-' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum             'C24 H6 F52 O6 P2' 
_chemical_formula_weight          1440.23 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   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' 
'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' 
'P'  'P'   0.1023   0.0942 
'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                    6.3795(2) 
_cell_length_b                    17.5638(5) 
_cell_length_c                    20.9551(7) 
_cell_angle_alpha                 76.1780(10) 
_cell_angle_beta                  88.2640(10) 
_cell_angle_gamma                 81.768(5)
_cell_volume                      2256.48(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     6937
_cell_measurement_theta_min       1.37 
_cell_measurement_theta_max       25.00  

_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'colorless' 
_exptl_crystal_size_max           0.43 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.120 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1392 
_exptl_absorpt_coefficient_mu     0.352 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.8633 
_exptl_absorpt_correction_T_max   0.9724 
_exptl_absorpt_process_details   
;SADABS: an empirical absorption program by G.M. Sheldrick
using the method described by Blessing, R.H.; Acta Cryst.
A51, 1995, 33.
; 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART 1000' 
_diffrn_measurement_method        /w 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '50 frames remeasured' 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 0.01%' 
_diffrn_reflns_number             21499 
_diffrn_reflns_av_R_equivalents   0.0509 
_diffrn_reflns_av_sigmaI/netI     0.0804 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.37 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7670 
_reflns_number_gt                 4996 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL v. 5.10' 
_computing_structure_solution     'XS, Bruker SHELXTL v. 5.10' 
_computing_structure_refinement   'XL, Bruker SHELXTL v. 5.10' 
_computing_molecular_graphics     'XP, Bruker SHELXTL v. 5.10' 
_computing_publication_material   'XCIF, Bruker SHELXTL v. 5.10' 
_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^)+(0.0000P)^2^+3.9545P] 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          7670 
_refine_ls_number_parameters      777 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1212 
_refine_ls_R_factor_gt            0.0708 
_refine_ls_wR_factor_ref          0.1196 
_refine_ls_wR_factor_gt           0.1040 
_refine_ls_goodness_of_fit_ref    1.091 
_refine_ls_restrained_S_all       1.091 
_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 
P1 P 0.53773(18) 0.83436(7) 0.16662(6) 0.0267(3) Uani 1 1 d . . . 
P2 P 1.01746(19) 0.82485(8) 0.41373(6) 0.0310(3) Uani 1 1 d . . . 
O1 O 0.7467(4) 0.85971(18) 0.17219(15) 0.0331(8) Uani 1 1 d . . . 
O2 O 0.4151(4) 0.80583(18) 0.22747(14) 0.0300(8) Uani 1 1 d . . . 
O3 O 0.9074(4) 0.79336(19) 0.36565(15) 0.0337(8) Uani 1 1 d . . . 
O4 O 1.2332(5) 0.84569(19) 0.39955(15) 0.0372(8) Uani 1 1 d . . . 
O5 O 0.5221(5) 0.7702(2) 0.35091(16) 0.0366(9) Uani 1 1 d D . . 
O6 O 0.0280(5) 0.7835(2) 0.24851(16) 0.0371(9) Uani 1 1 d D . . 
F1 F 0.5755(5) 0.78863(17) 0.05370(13) 0.0472(8) Uani 1 1 d . . . 
F2 F 0.3961(4) 0.71611(17) 0.12912(14) 0.0463(8) Uani 1 1 d . . . 
F3 F 0.9358(4) 0.73050(16) 0.11606(14) 0.0442(7) Uani 1 1 d . . . 
F4 F 0.7759(4) 0.67572(16) 0.20493(13) 0.0419(7) Uani 1 1 d . . . 
F5 F 0.7134(5) 0.63428(18) 0.05287(14) 0.0571(9) Uani 1 1 d . . . 
F6 F 0.6536(4) 0.57044(17) 0.15272(16) 0.0560(9) Uani 1 1 d . . . 
F7 F 1.1174(5) 0.60702(18) 0.06741(17) 0.0635(10) Uani 1 1 d . . . 
F8 F 1.1042(5) 0.57568(18) 0.17356(16) 0.0602(9) Uani 1 1 d . . . 
F9 F 0.9561(5) 0.44347(19) 0.17585(17) 0.0691(10) Uani 1 1 d . . . 
F10 F 0.8993(5) 0.47649(19) 0.07022(17) 0.0658(10) Uani 1 1 d . . . 
F11 F 1.3259(6) 0.4732(2) 0.05021(19) 0.0827(12) Uani 1 1 d . . . 
F12 F 1.2399(6) 0.3665(2) 0.1108(2) 0.0816(12) Uani 1 1 d . . . 
F13 F 1.3795(5) 0.4459(2) 0.15382(18) 0.0694(10) Uani 1 1 d . . . 
F14 F 0.2025(4) 0.88241(16) 0.09122(14) 0.0494(8) Uani 1 1 d . . . 
F15 F 0.4685(5) 0.94770(18) 0.05748(14) 0.0547(9) Uani 1 1 d . . . 
F16 F 0.1136(4) 0.95497(16) 0.18574(14) 0.0447(7) Uani 1 1 d . . . 
F17 F 0.4106(4) 1.00302(17) 0.17561(15) 0.0512(8) Uani 1 1 d . . . 
F18 F 0.0516(6) 1.03613(19) 0.04740(15) 0.0695(11) Uani 1 1 d . . . 
F19 F 0.3064(5) 1.09900(18) 0.06399(17) 0.0676(10) Uani 1 1 d . . . 
F20 F -0.1837(4) 1.08128(17) 0.13795(17) 0.0612(9) Uani 1 1 d . . . 
F21 F 0.0737(5) 1.12084(18) 0.17923(14) 0.0562(9) Uani 1 1 d . . . 
F22 F -0.1127(6) 1.19093(19) 0.01856(15) 0.0672(10) Uani 1 1 d . . . 
F23 F 0.0970(5) 1.23738(18) 0.07468(18) 0.0655(10) Uani 1 1 d . . . 
F24 F -0.4339(5) 1.2193(2) 0.0988(2) 0.0870(13) Uani 1 1 d . . . 
F25 F -0.2813(6) 1.32082(19) 0.06293(18) 0.0756(11) Uani 1 1 d . . . 
F26 F -0.2304(6) 1.2540(2) 0.16208(18) 0.0794(11) Uani 1 1 d . . . 
F27 F 0.8424(4) 0.71723(19) 0.50243(15) 0.0556(9) Uani 1 1 d . . . 
F28 F 1.0130(5) 0.79317(18) 0.54404(14) 0.0564(9) Uani 1 1 d . . . 
F29 F 1.2404(4) 0.66165(17) 0.45289(14) 0.0494(8) Uani 1 1 d . . . 
F30 F 1.3815(4) 0.72294(17) 0.51526(15) 0.0541(9) Uani 1 1 d . . . 
F31 F 1.0829(5) 0.5680(2) 0.54977(17) 0.0684(10) Uani 1 1 d . . . 
F32 F 1.1037(5) 0.6443(2) 0.61685(15) 0.0743(11) Uani 1 1 d . . . 
F33 F 1.5342(5) 0.55998(18) 0.53966(15) 0.0568(9) Uani 1 1 d . . . 
F34 F 1.5144(5) 0.61312(19) 0.62317(16) 0.0691(11) Uani 1 1 d . . . 
F35 F 1.3667(6) 0.4378(2) 0.60340(18) 0.0744(11) Uani 1 1 d . . . 
F36 F 1.2545(6) 0.4930(2) 0.68187(18) 0.0881(13) Uani 1 1 d . . . 
F37 F 1.6476(8) 0.4899(3) 0.7200(2) 0.1220(19) Uani 1 1 d . . . 
F38 F 1.6025(6) 0.3773(2) 0.7081(2) 0.0971(14) Uani 1 1 d . . . 
F39 F 1.7759(6) 0.4509(2) 0.6361(2) 0.0878(13) Uani 1 1 d . . . 
F40 F 0.6677(4) 0.88471(18) 0.46304(14) 0.0526(8) Uani 1 1 d . . . 
F41 F 0.9371(5) 0.94802(18) 0.46748(14) 0.0584(9) Uani 1 1 d . . . 
F42 F 0.9213(5) 0.98655(18) 0.32620(14) 0.0537(8) Uani 1 1 d . . . 
F43 F 0.6150(5) 0.94573(17) 0.33732(14) 0.0504(8) Uani 1 1 d . . . 
F44 F 0.8088(5) 1.09566(19) 0.38934(17) 0.0674(10) Uani 1 1 d . . . 
F45 F 0.5381(6) 1.04205(19) 0.43375(15) 0.0692(10) Uani 1 1 d . . . 
F46 F 0.6077(5) 1.10631(18) 0.26565(14) 0.0591(9) Uani 1 1 d . . . 
F47 F 0.3302(5) 1.07880(18) 0.32377(17) 0.0640(10) Uani 1 1 d . . . 
F48 F 0.6268(5) 1.23301(18) 0.30760(17) 0.0617(9) Uani 1 1 d . . . 
F49 F 0.4157(5) 1.19946(19) 0.38949(15) 0.0616(9) Uani 1 1 d . . . 
F50 F 0.0901(5) 1.2197(2) 0.30779(19) 0.0776(11) Uani 1 1 d . . . 
F51 F 0.2915(5) 1.2363(2) 0.22384(16) 0.0675(10) Uani 1 1 d . . . 
F52 F 0.2573(5) 1.3195(2) 0.28443(17) 0.0699(10) Uani 1 1 d . . . 
C1 C 0.5676(7) 0.7551(3) 0.1188(2) 0.0313(11) Uani 1 1 d . . . 
C2 C 0.7675(7) 0.6944(3) 0.1384(2) 0.0292(11) Uani 1 1 d . . . 
C3 C 0.7820(8) 0.6168(3) 0.1152(2) 0.0367(12) Uani 1 1 d . . . 
C4 C 1.0096(8) 0.5713(3) 0.1189(3) 0.0411(13) Uani 1 1 d . . . 
C5 C 1.0251(9) 0.4826(3) 0.1187(3) 0.0442(14) Uani 1 1 d . . . 
C6 C 1.2483(9) 0.4420(3) 0.1078(3) 0.0501(15) Uani 1 1 d . . . 
C7 C 0.3610(7) 0.9161(3) 0.1109(2) 0.0324(12) Uani 1 1 d . . . 
C8 C 0.2586(7) 0.9834(3) 0.1421(2) 0.0301(11) Uani 1 1 d . . . 
C9 C 0.1523(8) 1.0580(3) 0.0928(2) 0.0350(12) Uani 1 1 d . . . 
C10 C -0.0063(7) 1.1142(3) 0.1232(2) 0.0341(12) Uani 1 1 d . . . 
C11 C -0.0686(8) 1.1979(3) 0.0782(3) 0.0418(13) Uani 1 1 d . . . 
C12 C -0.2568(9) 1.2489(3) 0.1014(3) 0.0508(15) Uani 1 1 d . . . 
C13 C 1.0183(7) 0.7528(3) 0.4961(2) 0.0357(12) Uani 1 1 d . . . 
C14 C 1.2123(8) 0.6885(3) 0.5080(2) 0.0364(12) Uani 1 1 d . . . 
C15 C 1.1993(8) 0.6171(3) 0.5673(2) 0.0428(14) Uani 1 1 d . . . 
C16 C 1.4170(9) 0.5698(3) 0.5916(3) 0.0444(14) Uani 1 1 d . . . 
C17 C 1.4094(10) 0.4885(3) 0.6380(3) 0.0524(15) Uani 1 1 d . . . 
C18 C 1.6107(12) 0.4512(4) 0.6770(4) 0.0699(19) Uani 1 1 d . . . 
C19 C 0.8385(8) 0.9121(3) 0.4293(2) 0.0388(13) Uani 1 1 d . . . 
C20 C 0.7567(8) 0.9754(3) 0.3674(2) 0.0346(12) Uani 1 1 d . . . 
C21 C 0.6535(8) 1.0561(3) 0.3790(3) 0.0437(14) Uani 1 1 d . . . 
C22 C 0.5131(8) 1.1087(3) 0.3229(3) 0.0391(13) Uani 1 1 d . . . 
C23 C 0.4572(8) 1.1956(3) 0.3274(3) 0.0448(14) Uani 1 1 d . . . 
C24 C 0.2700(9) 1.2441(4) 0.2852(3) 0.0502(15) Uani 1 1 d . . . 
H1 H 0.503(10) 0.779(4) 0.3086(11) 0.092(14) Uiso 1 1 d D . . 
H2 H 0.648(5) 0.779(4) 0.357(3) 0.092(14) Uiso 1 1 d D . . 
H3 H 0.428(8) 0.799(3) 0.369(3) 0.092(14) Uiso 1 1 d D . . 
H4 H 0.154(5) 0.795(3) 0.239(3) 0.080(12) Uiso 1 1 d D . . 
H5 H -0.002(9) 0.787(4) 0.2883(14) 0.080(12) Uiso 1 1 d D . . 
H6 H -0.076(7) 0.805(3) 0.221(2) 0.080(12) Uiso 1 1 d 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 
P1 0.0205(6) 0.0349(8) 0.0243(7) -0.0065(6) 0.0004(5) -0.0033(6) 
P2 0.0215(6) 0.0462(8) 0.0263(7) -0.0112(6) 0.0005(5) -0.0038(6) 
O1 0.0215(17) 0.041(2) 0.038(2) -0.0090(16) 0.0004(14) -0.0093(15) 
O2 0.0237(17) 0.043(2) 0.0223(17) -0.0043(15) 0.0026(13) -0.0063(15) 
O3 0.0197(16) 0.052(2) 0.0317(19) -0.0155(17) -0.0009(14) -0.0046(16) 
O4 0.0228(17) 0.051(2) 0.039(2) -0.0111(17) 0.0029(15) -0.0094(16) 
O5 0.027(2) 0.055(3) 0.029(2) -0.0079(18) 0.0015(16) -0.0111(18) 
O6 0.0247(19) 0.061(3) 0.029(2) -0.0144(19) 0.0023(16) -0.0121(19) 
F1 0.0600(19) 0.0515(19) 0.0250(16) -0.0098(14) -0.0050(14) 0.0111(15) 
F2 0.0258(15) 0.0531(19) 0.067(2) -0.0258(16) -0.0050(14) -0.0087(14) 
F3 0.0292(16) 0.0420(18) 0.062(2) -0.0137(15) 0.0121(14) -0.0086(14) 
F4 0.0445(17) 0.0449(18) 0.0348(17) -0.0104(14) -0.0073(13) 0.0019(14) 
F5 0.069(2) 0.058(2) 0.0445(19) -0.0266(16) -0.0251(17) 0.0201(17) 
F6 0.0438(19) 0.0454(19) 0.082(2) -0.0174(18) 0.0089(17) -0.0152(16) 
F7 0.058(2) 0.045(2) 0.080(3) -0.0087(18) 0.0302(19) -0.0003(16) 
F8 0.058(2) 0.060(2) 0.067(2) -0.0318(18) -0.0301(18) 0.0141(17) 
F9 0.075(2) 0.051(2) 0.070(3) 0.0035(19) 0.0119(19) -0.0038(18) 
F10 0.069(2) 0.056(2) 0.079(2) -0.0338(19) -0.0257(19) 0.0023(18) 
F11 0.091(3) 0.074(3) 0.067(3) -0.009(2) 0.023(2) 0.024(2) 
F12 0.086(3) 0.041(2) 0.120(3) -0.031(2) -0.015(2) 0.0085(19) 
F13 0.059(2) 0.067(2) 0.082(3) -0.030(2) -0.019(2) 0.0140(18) 
F14 0.0469(18) 0.0431(18) 0.061(2) -0.0239(16) -0.0270(15) 0.0098(15) 
F15 0.065(2) 0.053(2) 0.0323(17) 0.0015(15) 0.0186(15) 0.0145(16) 
F16 0.0410(17) 0.0439(18) 0.0448(18) -0.0063(14) 0.0185(14) -0.0022(14) 
F17 0.0433(18) 0.054(2) 0.063(2) -0.0278(17) -0.0190(15) -0.0032(15) 
F18 0.097(3) 0.058(2) 0.053(2) -0.0324(18) -0.044(2) 0.0315(19) 
F19 0.062(2) 0.048(2) 0.076(2) 0.0080(18) 0.0383(18) 0.0022(17) 
F20 0.0385(18) 0.044(2) 0.095(3) -0.0070(18) 0.0158(17) -0.0055(16) 
F21 0.074(2) 0.056(2) 0.0399(18) -0.0232(16) -0.0123(16) 0.0090(17) 
F22 0.096(3) 0.056(2) 0.041(2) -0.0147(17) -0.0123(18) 0.0222(19) 
F23 0.049(2) 0.040(2) 0.105(3) -0.0112(19) 0.0180(19) -0.0134(16) 
F24 0.037(2) 0.065(2) 0.159(4) -0.030(3) 0.006(2) 0.0012(18) 
F25 0.087(3) 0.040(2) 0.084(3) -0.0013(19) 0.021(2) 0.0177(18) 
F26 0.101(3) 0.072(3) 0.062(3) -0.031(2) 0.013(2) 0.018(2) 
F27 0.0302(17) 0.073(2) 0.053(2) 0.0077(17) 0.0060(14) -0.0115(16) 
F28 0.067(2) 0.064(2) 0.0334(18) -0.0162(16) -0.0014(15) 0.0133(17) 
F29 0.0549(19) 0.055(2) 0.0348(18) -0.0127(15) 0.0045(14) 0.0074(16) 
F30 0.0355(17) 0.053(2) 0.068(2) 0.0016(17) -0.0143(15) -0.0096(15) 
F31 0.048(2) 0.070(2) 0.079(3) 0.008(2) -0.0119(18) -0.0245(18) 
F32 0.080(2) 0.081(3) 0.039(2) 0.0022(18) 0.0226(18) 0.030(2) 
F33 0.0500(19) 0.063(2) 0.047(2) -0.0021(17) 0.0089(16) 0.0072(16) 
F34 0.085(3) 0.054(2) 0.068(2) -0.0120(18) -0.042(2) -0.0017(19) 
F35 0.090(3) 0.052(2) 0.080(3) -0.008(2) -0.013(2) -0.017(2) 
F36 0.090(3) 0.085(3) 0.062(3) 0.018(2) 0.026(2) 0.010(2) 
F37 0.186(5) 0.092(3) 0.082(3) -0.020(3) -0.086(3) 0.020(3) 
F38 0.101(3) 0.062(3) 0.098(3) 0.027(2) -0.009(2) 0.012(2) 
F39 0.055(2) 0.089(3) 0.099(3) 0.010(2) -0.014(2) 0.003(2) 
F40 0.0426(18) 0.055(2) 0.0467(19) 0.0010(16) 0.0200(15) 0.0108(15) 
F41 0.070(2) 0.062(2) 0.048(2) -0.0310(17) -0.0223(17) 0.0076(17) 
F42 0.0498(19) 0.058(2) 0.0462(19) -0.0053(16) 0.0198(15) -0.0008(16) 
F43 0.0521(19) 0.0485(19) 0.053(2) -0.0165(16) -0.0179(15) -0.0029(15) 
F44 0.060(2) 0.057(2) 0.091(3) -0.027(2) -0.0298(19) -0.0051(18) 
F45 0.091(3) 0.066(2) 0.0365(19) -0.0049(17) 0.0217(18) 0.0218(19) 
F46 0.079(2) 0.059(2) 0.0313(18) -0.0091(16) 0.0080(16) 0.0112(18) 
F47 0.0427(19) 0.054(2) 0.094(3) -0.0118(19) -0.0129(18) -0.0085(16) 
F48 0.0456(19) 0.052(2) 0.088(3) -0.0115(19) 0.0019(17) -0.0162(17) 
F49 0.078(2) 0.065(2) 0.0399(19) -0.0199(17) -0.0017(17) 0.0117(18) 
F50 0.040(2) 0.083(3) 0.100(3) -0.008(2) 0.0045(19) 0.0003(19) 
F51 0.082(3) 0.068(2) 0.048(2) -0.0103(18) -0.0118(18) 0.0032(19) 
F52 0.082(3) 0.047(2) 0.077(3) -0.0157(19) -0.017(2) 0.0086(19) 
C1 0.029(3) 0.039(3) 0.026(3) -0.008(2) -0.004(2) -0.003(2) 
C2 0.024(3) 0.040(3) 0.025(3) -0.009(2) -0.002(2) -0.007(2) 
C3 0.038(3) 0.039(3) 0.034(3) -0.007(2) -0.005(2) -0.008(3) 
C4 0.042(3) 0.040(3) 0.041(3) -0.012(3) -0.003(3) 0.001(3) 
C5 0.050(3) 0.040(3) 0.040(3) -0.007(3) -0.006(3) 0.002(3) 
C6 0.059(4) 0.037(4) 0.053(4) -0.012(3) -0.001(3) 0.005(3) 
C7 0.032(3) 0.039(3) 0.028(3) -0.010(2) 0.000(2) -0.005(2) 
C8 0.025(3) 0.039(3) 0.028(3) -0.007(2) 0.003(2) -0.011(2) 
C9 0.037(3) 0.034(3) 0.035(3) -0.013(2) -0.002(2) 0.000(2) 
C10 0.034(3) 0.037(3) 0.034(3) -0.011(2) -0.001(2) -0.009(2) 
C11 0.043(3) 0.039(3) 0.045(4) -0.013(3) 0.002(3) -0.006(3) 
C12 0.047(4) 0.040(4) 0.062(4) -0.011(3) 0.010(3) 0.002(3) 
C13 0.030(3) 0.051(3) 0.028(3) -0.013(3) 0.000(2) -0.008(3) 
C14 0.032(3) 0.047(3) 0.029(3) -0.007(3) 0.002(2) -0.008(3) 
C15 0.037(3) 0.055(4) 0.033(3) -0.007(3) -0.001(2) -0.002(3) 
C16 0.049(3) 0.053(4) 0.033(3) -0.016(3) -0.002(3) -0.001(3) 
C17 0.060(4) 0.045(4) 0.045(4) -0.001(3) 0.000(3) -0.001(3) 
C18 0.073(5) 0.060(5) 0.066(5) 0.001(4) -0.019(4) 0.005(4) 
C19 0.033(3) 0.054(4) 0.034(3) -0.018(3) 0.001(2) -0.007(3) 
C20 0.033(3) 0.044(3) 0.028(3) -0.009(2) 0.002(2) -0.008(3) 
C21 0.046(3) 0.051(4) 0.034(3) -0.012(3) 0.006(3) -0.005(3) 
C22 0.033(3) 0.045(3) 0.040(3) -0.012(3) 0.007(2) -0.009(3) 
C23 0.044(3) 0.051(4) 0.040(3) -0.011(3) 0.001(3) -0.006(3) 
C24 0.043(4) 0.054(4) 0.054(4) -0.014(3) -0.004(3) -0.005(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 
P1 O1 1.481(3) . ? 
P1 O2 1.495(3) . ? 
P1 C7 1.874(5) . ? 
P1 C1 1.886(5) . ? 
P2 O4 1.478(3) . ? 
P2 O3 1.495(3) . ? 
P2 C19 1.864(5) . ? 
P2 C13 1.881(5) . ? 
O5 H1 0.87(2) . ? 
O5 H2 0.86(2) . ? 
O5 H3 0.87(2) . ? 
O6 H4 0.86(2) . ? 
O6 H5 0.87(2) . ? 
O6 H6 0.88(2) . ? 
F1 C1 1.352(5) . ? 
F2 C1 1.358(5) . ? 
F3 C2 1.341(5) . ? 
F4 C2 1.354(5) . ? 
F5 C3 1.341(5) . ? 
F6 C3 1.341(5) . ? 
F7 C4 1.336(6) . ? 
F8 C4 1.335(5) . ? 
F9 C5 1.327(6) . ? 
F10 C5 1.347(6) . ? 
F11 C6 1.314(6) . ? 
F12 C6 1.322(6) . ? 
F13 C6 1.316(6) . ? 
F14 C7 1.362(5) . ? 
F15 C7 1.340(5) . ? 
F16 C8 1.344(5) . ? 
F17 C8 1.344(5) . ? 
F18 C9 1.322(5) . ? 
F19 C9 1.345(5) . ? 
F20 C10 1.338(5) . ? 
F21 C10 1.332(5) . ? 
F22 C11 1.328(6) . ? 
F23 C11 1.335(5) . ? 
F24 C12 1.318(6) . ? 
F25 C12 1.317(6) . ? 
F26 C12 1.314(6) . ? 
F27 C13 1.348(5) . ? 
F28 C13 1.358(5) . ? 
F29 C14 1.345(5) . ? 
F30 C14 1.341(5) . ? 
F31 C15 1.334(6) . ? 
F32 C15 1.339(6) . ? 
F33 C16 1.334(6) . ? 
F34 C16 1.342(6) . ? 
F35 C17 1.335(6) . ? 
F36 C17 1.335(6) . ? 
F37 C18 1.295(8) . ? 
F38 C18 1.313(7) . ? 
F39 C18 1.338(8) . ? 
F40 C19 1.364(5) . ? 
F41 C19 1.349(5) . ? 
F42 C20 1.345(5) . ? 
F43 C20 1.347(5) . ? 
F44 C21 1.340(6) . ? 
F45 C21 1.336(6) . ? 
F46 C22 1.334(5) . ? 
F47 C22 1.345(5) . ? 
F48 C23 1.349(6) . ? 
F49 C23 1.337(6) . ? 
F50 C24 1.318(6) . ? 
F51 C24 1.327(6) . ? 
F52 C24 1.311(6) . ? 
C1 C2 1.539(6) . ? 
C2 C3 1.543(7) . ? 
C3 C4 1.549(7) . ? 
C4 C5 1.547(7) . ? 
C5 C6 1.534(8) . ? 
C7 C8 1.541(6) . ? 
C8 C9 1.544(6) . ? 
C9 C10 1.542(7) . ? 
C10 C11 1.549(7) . ? 
C11 C12 1.531(7) . ? 
C13 C14 1.534(7) . ? 
C14 C15 1.550(7) . ? 
C15 C16 1.545(7) . ? 
C16 C17 1.531(7) . ? 
C17 C18 1.521(8) . ? 
C19 C20 1.540(7) . ? 
C20 C21 1.544(7) . ? 
C21 C22 1.531(7) . ? 
C22 C23 1.541(7) . ? 
C23 C24 1.531(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 
O1 P1 O2 119.56(18) . . ? 
O1 P1 C7 109.67(19) . . ? 
O2 P1 C7 107.6(2) . . ? 
O1 P1 C1 109.26(19) . . ? 
O2 P1 C1 107.8(2) . . ? 
C7 P1 C1 101.5(2) . . ? 
O4 P2 O3 119.85(19) . . ? 
O4 P2 C19 109.6(2) . . ? 
O3 P2 C19 107.2(2) . . ? 
O4 P2 C13 109.0(2) . . ? 
O3 P2 C13 108.1(2) . . ? 
C19 P2 C13 101.6(2) . . ? 
H1 O5 H2 107(6) . . ? 
H1 O5 H3 112(6) . . ? 
H2 O5 H3 111(6) . . ? 
H4 O6 H5 109(5) . . ? 
H4 O6 H6 119(6) . . ? 
H5 O6 H6 112(6) . . ? 
F1 C1 F2 107.5(3) . . ? 
F1 C1 C2 108.9(4) . . ? 
F2 C1 C2 108.4(4) . . ? 
F1 C1 P1 109.9(3) . . ? 
F2 C1 P1 109.5(3) . . ? 
C2 C1 P1 112.6(3) . . ? 
F3 C2 F4 107.9(3) . . ? 
F3 C2 C1 107.7(4) . . ? 
F4 C2 C1 106.5(4) . . ? 
F3 C2 C3 109.1(4) . . ? 
F4 C2 C3 108.2(4) . . ? 
C1 C2 C3 117.1(4) . . ? 
F6 C3 F5 108.5(4) . . ? 
F6 C3 C2 108.4(4) . . ? 
F5 C3 C2 108.6(4) . . ? 
F6 C3 C4 109.3(4) . . ? 
F5 C3 C4 108.8(4) . . ? 
C2 C3 C4 113.2(4) . . ? 
F8 C4 F7 108.1(4) . . ? 
F8 C4 C5 107.5(4) . . ? 
F7 C4 C5 108.4(4) . . ? 
F8 C4 C3 109.3(4) . . ? 
F7 C4 C3 107.9(4) . . ? 
C5 C4 C3 115.4(4) . . ? 
F9 C5 F10 109.1(5) . . ? 
F9 C5 C6 107.7(4) . . ? 
F10 C5 C6 107.8(5) . . ? 
F9 C5 C4 109.0(4) . . ? 
F10 C5 C4 108.0(4) . . ? 
C6 C5 C4 115.1(5) . . ? 
F11 C6 F13 108.6(5) . . ? 
F11 C6 F12 108.0(5) . . ? 
F13 C6 F12 108.0(5) . . ? 
F11 C6 C5 112.5(5) . . ? 
F13 C6 C5 110.8(5) . . ? 
F12 C6 C5 108.8(5) . . ? 
F15 C7 F14 108.2(4) . . ? 
F15 C7 C8 108.4(4) . . ? 
F14 C7 C8 107.9(4) . . ? 
F15 C7 P1 110.0(3) . . ? 
F14 C7 P1 106.7(3) . . ? 
C8 C7 P1 115.4(3) . . ? 
F16 C8 F17 107.5(4) . . ? 
F16 C8 C7 108.2(4) . . ? 
F17 C8 C7 107.5(4) . . ? 
F16 C8 C9 109.1(4) . . ? 
F17 C8 C9 109.5(4) . . ? 
C7 C8 C9 114.8(4) . . ? 
F18 C9 F19 109.0(4) . . ? 
F18 C9 C10 108.1(4) . . ? 
F19 C9 C10 107.6(4) . . ? 
F18 C9 C8 109.1(4) . . ? 
F19 C9 C8 107.7(4) . . ? 
C10 C9 C8 115.1(4) . . ? 
F21 C10 F20 107.4(4) . . ? 
F21 C10 C9 109.0(4) . . ? 
F20 C10 C9 108.3(4) . . ? 
F21 C10 C11 109.2(4) . . ? 
F20 C10 C11 107.7(4) . . ? 
C9 C10 C11 115.0(4) . . ? 
F22 C11 F23 109.1(4) . . ? 
F22 C11 C12 108.2(4) . . ? 
F23 C11 C12 106.6(4) . . ? 
F22 C11 C10 109.0(4) . . ? 
F23 C11 C10 108.1(4) . . ? 
C12 C11 C10 115.8(4) . . ? 
F26 C12 F25 108.6(5) . . ? 
F26 C12 F24 108.1(5) . . ? 
F25 C12 F24 107.4(5) . . ? 
F26 C12 C11 111.6(5) . . ? 
F25 C12 C11 110.1(5) . . ? 
F24 C12 C11 110.9(5) . . ? 
F27 C13 F28 107.3(4) . . ? 
F27 C13 C14 108.5(4) . . ? 
F28 C13 C14 108.3(4) . . ? 
F27 C13 P2 109.8(3) . . ? 
F28 C13 P2 108.9(3) . . ? 
C14 C13 P2 113.8(3) . . ? 
F30 C14 F29 107.6(4) . . ? 
F30 C14 C13 107.9(4) . . ? 
F29 C14 C13 106.8(4) . . ? 
F30 C14 C15 109.3(4) . . ? 
F29 C14 C15 108.8(4) . . ? 
C13 C14 C15 116.2(4) . . ? 
F31 C15 F32 109.2(4) . . ? 
F31 C15 C16 108.2(5) . . ? 
F32 C15 C16 108.6(4) . . ? 
F31 C15 C14 108.5(4) . . ? 
F32 C15 C14 108.3(4) . . ? 
C16 C15 C14 113.9(4) . . ? 
F33 C16 F34 107.9(4) . . ? 
F33 C16 C17 108.4(5) . . ? 
F34 C16 C17 108.1(4) . . ? 
F33 C16 C15 108.8(4) . . ? 
F34 C16 C15 108.1(4) . . ? 
C17 C16 C15 115.3(5) . . ? 
F36 C17 F35 107.7(5) . . ? 
F36 C17 C18 106.6(5) . . ? 
F35 C17 C18 107.0(5) . . ? 
F36 C17 C16 110.1(5) . . ? 
F35 C17 C16 109.3(5) . . ? 
C18 C17 C16 115.9(5) . . ? 
F37 C18 F38 108.0(6) . . ? 
F37 C18 F39 108.3(6) . . ? 
F38 C18 F39 107.1(6) . . ? 
F37 C18 C17 111.7(6) . . ? 
F38 C18 C17 112.1(6) . . ? 
F39 C18 C17 109.6(6) . . ? 
F41 C19 F40 107.8(4) . . ? 
F41 C19 C20 107.7(4) . . ? 
F40 C19 C20 108.1(4) . . ? 
F41 C19 P2 110.1(3) . . ? 
F40 C19 P2 107.4(3) . . ? 
C20 C19 P2 115.4(3) . . ? 
F42 C20 F43 106.9(4) . . ? 
F42 C20 C19 107.5(4) . . ? 
F43 C20 C19 108.1(4) . . ? 
F42 C20 C21 109.2(4) . . ? 
F43 C20 C21 108.7(4) . . ? 
C19 C20 C21 116.0(4) . . ? 
F45 C21 F44 107.9(4) . . ? 
F45 C21 C22 109.0(4) . . ? 
F44 C21 C22 108.3(4) . . ? 
F45 C21 C20 107.9(4) . . ? 
F44 C21 C20 107.9(4) . . ? 
C22 C21 C20 115.6(4) . . ? 
F46 C22 F47 107.8(4) . . ? 
F46 C22 C21 109.2(4) . . ? 
F47 C22 C21 108.2(4) . . ? 
F46 C22 C23 109.4(4) . . ? 
F47 C22 C23 107.4(4) . . ? 
C21 C22 C23 114.6(4) . . ? 
F49 C23 F48 107.8(4) . . ? 
F49 C23 C24 107.3(5) . . ? 
F48 C23 C24 106.4(4) . . ? 
F49 C23 C22 110.4(4) . . ? 
F48 C23 C22 108.3(4) . . ? 
C24 C23 C22 116.2(5) . . ? 
F52 C24 F50 108.4(5) . . ? 
F52 C24 F51 108.3(5) . . ? 
F50 C24 F51 107.6(5) . . ? 
F52 C24 C23 111.1(5) . . ? 
F50 C24 C23 111.0(5) . . ? 
F51 C24 C23 110.3(5) . . ? 

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 
O5 H1 O2  0.87(2) 1.74(2) 2.600(4) 169(6) . 
O5 H2 O3  0.86(2) 1.73(2) 2.587(4) 176(7) . 
O5 H3 O4  0.87(2) 1.59(2) 2.454(5) 172(7) 1_455 
O6 H4 O2  0.86(2) 1.71(2) 2.564(4) 171(6) . 
O6 H5 O3  0.87(2) 1.73(2) 2.588(4) 173(6) 1_455 
O6 H6 O1  0.88(2) 1.59(2) 2.456(4) 169(6) 1_455 

_diffrn_measured_fraction_theta_max    0.964 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.964 
_refine_diff_density_max    0.320 
_refine_diff_density_min   -0.291 
_refine_diff_density_rms    0.069 



data_bt122 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             '[C14F30PO2]-[H3O]+' 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum             'C14 H3 F30 O3 P' 
_chemical_formula_weight          820.13 

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' 
'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' 
'P'  'P'   0.1023   0.0942 
'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                    6.1951(2) 
_cell_length_b                    11.1604(3) 
_cell_length_c                    18.7348(5) 
_cell_angle_alpha                 78.0740(10) 
_cell_angle_beta                  89.2660(10) 
_cell_angle_gamma                 82.5320(10) 
_cell_volume                      1256.48(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     4978 
_cell_measurement_theta_min       1.11 
_cell_measurement_theta_max       25.00  

_exptl_crystal_description        needle 
_exptl_crystal_colour             colorless  
_exptl_crystal_size_max           0.75 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.168 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              792 
_exptl_absorpt_coefficient_mu     0.353 
_exptl_absorpt_correction_type    'Empirical'  
_exptl_absorpt_correction_T_min   0.7779 
_exptl_absorpt_correction_T_max   0.9826 
_exptl_absorpt_process_details    
;SADABS: an empirical absorption program by G.M. Sheldrick
using the method described by Blessing, R.H.; Acta Cryst.
A51, 1995, 33.
;


_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART 1000' 
_diffrn_measurement_method        /w 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '50 frames remeasured' 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 0.01%' 
_diffrn_reflns_number             12430 
_diffrn_reflns_av_R_equivalents   0.0379 
_diffrn_reflns_av_sigmaI/netI     0.0560 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.11 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4329 
_reflns_number_gt                 3120 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL v. 5.10' 
_computing_structure_solution     'XS, Bruker SHELXTL v. 5.10' 
_computing_structure_refinement   'XL, Bruker SHELXTL v. 5.10' 
_computing_molecular_graphics     'XP, Bruker SHELXTL v. 5.10' 
_computing_publication_material   'XCIF, Bruker SHELXTL v. 5.10' 

_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^)+(0.0579P)^2^+1.9556P] 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          4329 
_refine_ls_number_parameters      453 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0951 
_refine_ls_R_factor_gt            0.0641 
_refine_ls_wR_factor_ref          0.1567 
_refine_ls_wR_factor_gt           0.1405 
_refine_ls_goodness_of_fit_ref    1.072 
_refine_ls_restrained_S_all       1.072 
_refine_ls_shift/su_max           0.011 
_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 
P1 P 0.32628(17) 0.23086(9) 0.45924(6) 0.0265(3) Uani 1 1 d . . . 
O1 O 0.1644(4) 0.1453(2) 0.48590(15) 0.0307(7) Uani 1 1 d . . . 
O2 O 0.5086(5) 0.1978(3) 0.41162(16) 0.0385(7) Uani 1 1 d . . . 
O3 O 0.8542(5) 0.0675(3) 0.42120(19) 0.0411(8) Uani 1 1 d D . . 
F1 F -0.0094(4) 0.4067(2) 0.44244(13) 0.0489(7) Uani 1 1 d . . . 
F2 F 0.3010(5) 0.4713(2) 0.41015(15) 0.0556(8) Uani 1 1 d . . . 
F3 F 0.0574(5) 0.2703(2) 0.32908(14) 0.0505(7) Uani 1 1 d . . . 
F4 F 0.3105(4) 0.3842(3) 0.29168(14) 0.0566(8) Uani 1 1 d . . . 
F5 F -0.0105(5) 0.5889(2) 0.30760(16) 0.0615(9) Uani 1 1 d . . . 
F6 F -0.2415(4) 0.4592(3) 0.31519(14) 0.0560(8) Uani 1 1 d . . . 
F7 F 0.1213(5) 0.5568(4) 0.18152(17) 0.0848(12) Uani 1 1 d . . . 
F8 F -0.0259(7) 0.3905(3) 0.18942(17) 0.0864(13) Uani 1 1 d . . . 
F9 F -0.3027(7) 0.6752(3) 0.1962(2) 0.0975(14) Uani 1 1 d . . . 
F10 F -0.4150(5) 0.5120(4) 0.17947(19) 0.0929(13) Uani 1 1 d . . . 
F11 F -0.1001(8) 0.7069(5) 0.0738(3) 0.149(2) Uani 1 1 d . . . 
F12 F -0.1500(8) 0.5288(5) 0.05674(19) 0.132(2) Uani 1 1 d . . . 
F13 F -0.4076(7) 0.7179(6) -0.0243(2) 0.141(2) Uani 1 1 d . A . 
F14A F -0.571(3) 0.750(3) 0.0780(8) 0.114(7) Uani 0.61(6) 1 d P A 1 
F14B F -0.473(12) 0.790(2) 0.054(3) 0.14(2) Uani 0.39(6) 1 d P A 2 
F15 F -0.5768(8) 0.6023(6) 0.0459(2) 0.1243(17) Uani 1 1 d . A . 
F16 F 0.2967(5) 0.3537(2) 0.56749(14) 0.0529(8) Uani 1 1 d . . . 
F17 F 0.6190(4) 0.3316(2) 0.52076(14) 0.0487(7) Uani 1 1 d . . . 
F18 F 0.3332(4) 0.1229(3) 0.63439(14) 0.0476(7) Uani 1 1 d . . . 
F19 F 0.6066(5) 0.0723(2) 0.56842(13) 0.0461(7) Uani 1 1 d . . . 
F20 F 0.6031(5) 0.2803(2) 0.68274(14) 0.0506(7) Uani 1 1 d . . . 
F21 F 0.8670(4) 0.1832(3) 0.63122(14) 0.0514(7) Uani 1 1 d . . . 
F22 F 0.5170(4) 0.0829(3) 0.76974(14) 0.0574(8) Uani 1 1 d . . . 
F23 F 0.6841(5) -0.0381(2) 0.70536(15) 0.0607(9) Uani 1 1 d . . . 
F24 F 0.9296(6) 0.1618(3) 0.78499(19) 0.0901(13) Uani 1 1 d . . . 
F25 F 1.0625(5) 0.0068(4) 0.73917(17) 0.0850(12) Uani 1 1 d . . . 
F26 F 0.7611(6) 0.0203(4) 0.89431(17) 0.0850(11) Uani 1 1 d . . . 
F27 F 0.8070(6) -0.1361(3) 0.84328(17) 0.0775(10) Uani 1 1 d . . . 
F28 F 1.0807(6) -0.1362(4) 0.9566(2) 0.1070(15) Uani 1 1 d . . . 
F29 F 1.2115(7) 0.0159(4) 0.8930(2) 0.1106(16) Uani 1 1 d . . . 
F30 F 1.2344(8) -0.1502(5) 0.8565(3) 0.1235(18) Uani 1 1 d . . . 
C1 C 0.1778(7) 0.3807(4) 0.4089(2) 0.0330(10) Uani 1 1 d . . . 
C2 C 0.1262(7) 0.3794(4) 0.3294(2) 0.0320(9) Uani 1 1 d . . . 
C3 C -0.0474(7) 0.4831(4) 0.2899(2) 0.0343(10) Uani 1 1 d . . . 
C4 C -0.0500(7) 0.4998(4) 0.2066(2) 0.0415(11) Uani 1 1 d . . . 
C5 C -0.2512(8) 0.5773(4) 0.1670(3) 0.0432(11) Uani 1 1 d . . . 
C6 C -0.2359(10) 0.6202(7) 0.0853(3) 0.0688(17) Uani 1 1 d . A . 
C7 C -0.4392(12) 0.6835(8) 0.0435(4) 0.078(2) Uani 1 1 d . . . 
C8 C 0.4428(7) 0.2746(4) 0.5409(2) 0.0320(10) Uani 1 1 d . . . 
C9 C 0.5124(7) 0.1612(4) 0.6018(2) 0.0298(9) Uani 1 1 d . . . 
C10 C 0.6709(7) 0.1752(4) 0.6608(2) 0.0329(10) Uani 1 1 d . . . 
C11 C 0.6884(7) 0.0672(4) 0.7285(2) 0.0344(10) Uani 1 1 d . . . 
C12 C 0.8950(8) 0.0527(5) 0.7759(3) 0.0457(12) Uani 1 1 d . . . 
C13 C 0.8910(9) -0.0354(5) 0.8509(3) 0.0532(13) Uani 1 1 d . . . 
C14 C 1.1079(11) -0.0764(7) 0.8903(3) 0.0749(19) Uani 1 1 d . . . 
H1 H 0.845(13) 0.000(4) 0.451(3) 0.130(18) Uiso 1 1 d D . . 
H2 H 0.961(9) 0.091(7) 0.440(4) 0.130(18) Uiso 1 1 d D . . 
H3 H 0.728(7) 0.112(6) 0.418(4) 0.130(18) Uiso 1 1 d 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 
P1 0.0261(6) 0.0222(5) 0.0307(6) -0.0019(4) -0.0028(4) -0.0065(4) 
O1 0.0296(15) 0.0246(15) 0.0366(16) 0.0024(12) -0.0052(12) -0.0116(12) 
O2 0.0395(18) 0.0374(17) 0.0373(17) -0.0051(13) -0.0024(14) -0.0036(14) 
O3 0.0355(19) 0.0392(19) 0.048(2) -0.0044(15) -0.0017(16) -0.0096(15) 
F1 0.0524(17) 0.0482(16) 0.0382(15) -0.0048(12) 0.0030(12) 0.0154(13) 
F2 0.072(2) 0.0263(13) 0.0675(19) 0.0036(12) -0.0273(15) -0.0224(13) 
F3 0.076(2) 0.0297(14) 0.0459(16) -0.0046(11) -0.0171(14) -0.0120(13) 
F4 0.0348(15) 0.079(2) 0.0428(16) 0.0089(14) 0.0048(12) 0.0082(14) 
F5 0.085(2) 0.0308(15) 0.066(2) -0.0056(13) -0.0241(17) -0.0001(14) 
F6 0.0314(15) 0.080(2) 0.0456(16) 0.0080(14) 0.0046(12) -0.0030(14) 
F7 0.0363(17) 0.136(3) 0.059(2) 0.035(2) 0.0005(15) -0.0131(19) 
F8 0.139(3) 0.058(2) 0.054(2) -0.0218(16) -0.033(2) 0.035(2) 
F9 0.119(3) 0.081(3) 0.079(2) -0.027(2) -0.039(2) 0.056(2) 
F10 0.050(2) 0.143(3) 0.071(2) 0.030(2) -0.0179(17) -0.039(2) 
F11 0.101(3) 0.206(6) 0.104(3) 0.088(4) -0.036(3) -0.079(4) 
F12 0.133(4) 0.192(5) 0.042(2) -0.026(3) -0.010(2) 0.091(4) 
F13 0.097(3) 0.224(6) 0.058(3) 0.053(3) -0.016(2) 0.006(3) 
F14A 0.092(9) 0.147(14) 0.069(6) 0.000(7) -0.019(6) 0.072(7) 
F14B 0.22(4) 0.059(11) 0.13(3) -0.023(11) -0.11(3) 0.046(14) 
F15 0.091(3) 0.181(5) 0.092(3) -0.006(3) -0.038(3) -0.021(3) 
F16 0.0629(19) 0.0428(16) 0.0512(17) -0.0194(13) -0.0142(14) 0.0171(14) 
F17 0.0521(17) 0.0477(16) 0.0469(16) 0.0054(12) -0.0138(13) -0.0321(14) 
F18 0.0364(15) 0.0627(18) 0.0420(15) 0.0046(13) -0.0037(12) -0.0248(13) 
F19 0.0662(18) 0.0320(14) 0.0380(14) -0.0101(11) -0.0084(13) 0.0071(13) 
F20 0.073(2) 0.0351(15) 0.0458(16) -0.0115(12) -0.0142(14) -0.0079(14) 
F21 0.0295(14) 0.076(2) 0.0431(16) 0.0098(14) -0.0021(12) -0.0197(13) 
F22 0.0370(16) 0.083(2) 0.0435(16) 0.0068(14) 0.0065(13) -0.0067(14) 
F23 0.095(2) 0.0333(15) 0.0518(17) -0.0023(13) -0.0229(16) -0.0079(15) 
F24 0.126(3) 0.065(2) 0.077(2) 0.0215(17) -0.063(2) -0.053(2) 
F25 0.0391(18) 0.138(3) 0.056(2) 0.022(2) 0.0042(15) 0.005(2) 
F26 0.081(2) 0.121(3) 0.0433(19) -0.0070(19) 0.0010(17) 0.008(2) 
F27 0.093(3) 0.067(2) 0.064(2) 0.0226(17) -0.0216(18) -0.0337(19) 
F28 0.087(3) 0.148(4) 0.060(2) 0.050(2) -0.0258(19) -0.029(3) 
F29 0.098(3) 0.141(4) 0.083(3) 0.028(3) -0.047(2) -0.058(3) 
F30 0.088(3) 0.150(4) 0.100(3) 0.017(3) -0.020(3) 0.037(3) 
C1 0.034(2) 0.024(2) 0.041(2) -0.0046(18) 0.001(2) -0.0065(18) 
C2 0.029(2) 0.027(2) 0.037(2) 0.0004(18) 0.0011(18) -0.0045(18) 
C3 0.033(2) 0.030(2) 0.039(2) -0.0034(19) 0.0010(19) -0.0076(19) 
C4 0.038(3) 0.045(3) 0.037(3) 0.001(2) 0.004(2) -0.002(2) 
C5 0.039(3) 0.043(3) 0.043(3) -0.003(2) -0.002(2) -0.001(2) 
C6 0.054(4) 0.091(5) 0.047(3) 0.010(3) -0.006(3) 0.003(3) 
C7 0.072(5) 0.101(6) 0.051(4) 0.007(4) -0.022(4) -0.010(4) 
C8 0.033(2) 0.027(2) 0.037(2) -0.0058(18) -0.0030(19) -0.0063(19) 
C9 0.032(2) 0.026(2) 0.032(2) -0.0074(18) 0.0029(18) -0.0069(18) 
C10 0.033(2) 0.030(2) 0.036(2) -0.0052(19) -0.0006(19) -0.0110(19) 
C11 0.030(2) 0.040(3) 0.032(2) -0.0037(19) 0.0008(19) -0.009(2) 
C12 0.040(3) 0.050(3) 0.043(3) 0.005(2) -0.005(2) -0.015(2) 
C13 0.053(3) 0.061(3) 0.039(3) 0.007(2) -0.005(2) -0.011(3) 
C14 0.060(4) 0.103(5) 0.048(4) 0.022(4) -0.014(3) -0.018(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 
P1 O1 1.485(3) . ? 
P1 O2 1.487(3) . ? 
P1 C1 1.872(4) . ? 
P1 C8 1.878(4) . ? 
O2 H3 1.55(2) . ? 
O3 H1 0.84(2) . ? 
O3 H2 0.85(2) . ? 
O3 H3 0.86(2) . ? 
F1 C1 1.339(5) . ? 
F2 C1 1.347(5) . ? 
F3 C2 1.343(5) . ? 
F4 C2 1.336(5) . ? 
F5 C3 1.338(5) . ? 
F6 C3 1.326(5) . ? 
F7 C4 1.338(5) . ? 
F8 C4 1.314(6) . ? 
F9 C5 1.321(6) . ? 
F10 C5 1.316(6) . ? 
F11 C6 1.346(8) . ? 
F12 C6 1.298(7) . ? 
F13 C7 1.271(7) . ? 
F14A C7 1.292(17) . ? 
F14B C7 1.24(2) . ? 
F15 C7 1.316(9) . ? 
F16 C8 1.345(5) . ? 
F17 C8 1.345(5) . ? 
F18 C9 1.336(5) . ? 
F19 C9 1.347(4) . ? 
F20 C10 1.338(5) . ? 
F21 C10 1.335(5) . ? 
F22 C11 1.319(5) . ? 
F23 C11 1.337(5) . ? 
F24 C12 1.308(6) . ? 
F25 C12 1.343(6) . ? 
F26 C13 1.326(6) . ? 
F27 C13 1.332(6) . ? 
F28 C14 1.303(6) . ? 
F29 C14 1.292(8) . ? 
F30 C14 1.316(8) . ? 
C1 C2 1.530(6) . ? 
C2 C3 1.545(6) . ? 
C3 C4 1.532(6) . ? 
C4 C5 1.527(6) . ? 
C5 C6 1.513(7) . ? 
C6 C7 1.504(8) . ? 
C8 C9 1.538(6) . ? 
C9 C10 1.533(6) . ? 
C10 C11 1.553(6) . ? 
C11 C12 1.539(6) . ? 
C12 C13 1.541(7) . ? 
C13 C14 1.512(8) . ? 

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 
O1 P1 O2 121.73(17) . . ? 
O1 P1 C1 108.55(17) . . ? 
O2 P1 C1 105.94(18) . . ? 
O1 P1 C8 107.66(17) . . ? 
O2 P1 C8 108.50(18) . . ? 
C1 P1 C8 102.90(18) . . ? 
P1 O2 H3 139(3) . . ? 
H1 O3 H2 100(7) . . ? 
H1 O3 H3 108(7) . . ? 
H2 O3 H3 119(7) . . ? 
F1 C1 F2 108.1(3) . . ? 
F1 C1 C2 108.5(3) . . ? 
F2 C1 C2 108.8(3) . . ? 
F1 C1 P1 109.6(3) . . ? 
F2 C1 P1 108.8(3) . . ? 
C2 C1 P1 112.9(3) . . ? 
F4 C2 F3 107.8(3) . . ? 
F4 C2 C1 108.5(3) . . ? 
F3 C2 C1 106.9(3) . . ? 
F4 C2 C3 108.5(3) . . ? 
F3 C2 C3 108.3(3) . . ? 
C1 C2 C3 116.5(3) . . ? 
F6 C3 F5 107.4(4) . . ? 
F6 C3 C4 109.3(4) . . ? 
F5 C3 C4 109.1(3) . . ? 
F6 C3 C2 108.5(3) . . ? 
F5 C3 C2 107.9(3) . . ? 
C4 C3 C2 114.5(4) . . ? 
F8 C4 F7 108.3(4) . . ? 
F8 C4 C5 109.1(4) . . ? 
F7 C4 C5 106.8(4) . . ? 
F8 C4 C3 109.1(4) . . ? 
F7 C4 C3 107.4(4) . . ? 
C5 C4 C3 115.9(4) . . ? 
F10 C5 F9 106.6(4) . . ? 
F10 C5 C6 107.5(4) . . ? 
F9 C5 C6 108.6(4) . . ? 
F10 C5 C4 108.1(4) . . ? 
F9 C5 C4 108.8(4) . . ? 
C6 C5 C4 116.8(4) . . ? 
F12 C6 F11 107.9(6) . . ? 
F12 C6 C7 110.0(6) . . ? 
F11 C6 C7 103.8(6) . . ? 
F12 C6 C5 109.7(5) . . ? 
F11 C6 C5 106.9(5) . . ? 
C7 C6 C5 118.0(5) . . ? 
F14B C7 F13 94(3) . . ? 
F14B C7 F14A 40(3) . . ? 
F13 C7 F14A 121.0(12) . . ? 
F14B C7 F15 129(4) . . ? 
F13 C7 F15 103.2(6) . . ? 
F14A C7 F15 92.0(16) . . ? 
F14B C7 C6 107.9(17) . . ? 
F13 C7 C6 112.9(6) . . ? 
F14A C7 C6 115.1(8) . . ? 
F15 C7 C6 108.6(6) . . ? 
F16 C8 F17 107.9(3) . . ? 
F16 C8 C9 109.0(3) . . ? 
F17 C8 C9 108.2(3) . . ? 
F16 C8 P1 110.4(3) . . ? 
F17 C8 P1 109.2(3) . . ? 
C9 C8 P1 112.0(3) . . ? 
F18 C9 F19 107.8(3) . . ? 
F18 C9 C10 108.4(3) . . ? 
F19 C9 C10 107.9(3) . . ? 
F18 C9 C8 108.3(3) . . ? 
F19 C9 C8 106.2(3) . . ? 
C10 C9 C8 117.9(3) . . ? 
F21 C10 F20 108.6(3) . . ? 
F21 C10 C9 108.3(3) . . ? 
F20 C10 C9 108.4(3) . . ? 
F21 C10 C11 109.4(3) . . ? 
F20 C10 C11 108.4(3) . . ? 
C9 C10 C11 113.6(3) . . ? 
F22 C11 F23 108.1(4) . . ? 
F22 C11 C12 108.5(4) . . ? 
F23 C11 C12 107.9(4) . . ? 
F22 C11 C10 108.8(3) . . ? 
F23 C11 C10 108.2(3) . . ? 
C12 C11 C10 115.2(3) . . ? 
F24 C12 F25 108.6(4) . . ? 
F24 C12 C11 108.8(4) . . ? 
F25 C12 C11 107.5(4) . . ? 
F24 C12 C13 109.5(4) . . ? 
F25 C12 C13 107.2(4) . . ? 
C11 C12 C13 115.1(4) . . ? 
F26 C13 F27 107.5(5) . . ? 
F26 C13 C14 106.9(5) . . ? 
F27 C13 C14 108.0(5) . . ? 
F26 C13 C12 108.6(4) . . ? 
F27 C13 C12 109.4(4) . . ? 
C14 C13 C12 116.1(5) . . ? 
F29 C14 F28 108.9(6) . . ? 
F29 C14 F30 106.7(6) . . ? 
F28 C14 F30 108.0(6) . . ? 
F29 C14 C13 111.9(6) . . ? 
F28 C14 C13 110.5(5) . . ? 
F30 C14 C13 110.6(6) . . ? 

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 
O3 H1 O1  0.84(2) 1.81(2) 2.653(4) 178(8) 2_656 
O3 H1 O3  0.84(2) 2.97(7) 3.442(7) 118(6) 2_756 
O3 H2 O1  0.85(2) 1.77(2) 2.616(4) 174(8) 1_655 
O3 H2 F19  0.85(2) 3.06(7) 3.488(4) 113(6) 2_756 
O3 H3 O2  0.86(2) 1.55(2) 2.413(4) 177(9) . 

_diffrn_measured_fraction_theta_max    0.976 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.976 
_refine_diff_density_max    0.548 
_refine_diff_density_min   -0.329 
_refine_diff_density_rms    0.070 



data_bt106 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             '[H3O][(F17C8)2PO2] + acetone'   
_chemical_melting_point           '187-188'
_chemical_formula_moiety          ? 
_chemical_formula_sum             'C19 H9 F34 O4 P' 
_chemical_formula_weight          978.23  

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   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' 
'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' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'Orthorhombic'  
_symmetry_space_group_name_H-M    'Pca2(1)' 

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

_cell_length_a                    10.7873(6) 
_cell_length_b                    30.1060(16) 
_cell_length_c                    9.7817(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3176.7(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     3926 
_cell_measurement_theta_min       1.35 
_cell_measurement_theta_max       25.0  

_exptl_crystal_description        plate 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.045 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1904 
_exptl_absorpt_coefficient_mu     0.317 
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.9166 
_exptl_absorpt_correction_T_max   0.9843 
_exptl_absorpt_process_details    
;SADABS: an empirical absorption program by G.M. Sheldrick
using the method described by Blessing, R.H.; Acta Cryst.
A51, 1995, 33.
; 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART 1000' 
_diffrn_measurement_method        /w
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '50 frames remeasured' 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ' < 0.01%' 
_diffrn_reflns_number             20573 
_diffrn_reflns_av_R_equivalents   0.0829 
_diffrn_reflns_av_sigmaI/netI     0.0659 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        32 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          1.35 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              4113 
_reflns_number_gt                 3053 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL v. 5.10' 
_computing_structure_solution     'XS, Bruker SHELXTL v. 5.10' 
_computing_structure_refinement   'XL, Bruker SHELXTL v. 5.10' 
_computing_molecular_graphics     'XP, Bruker SHELXTL v. 5.10' 
_computing_publication_material   'XCIF, Bruker SHELXTL v. 5.10'  

_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. Several of the F atom 
positions showed disorder. F29A F29B F30a F30b were modelled
at half occupancy. The hydrogen positions associated with O4 were located
on the difference map and their distances and occupanices fixed.
; 

_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^)+(0.0572P)^2^+13.5180P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.0(4) 
_refine_ls_number_reflns          4113 
_refine_ls_number_parameters      539 
_refine_ls_number_restraints      33 
_refine_ls_R_factor_all           0.1114 
_refine_ls_R_factor_gt            0.0800 
_refine_ls_wR_factor_ref          0.1861 
_refine_ls_wR_factor_gt           0.1669 
_refine_ls_goodness_of_fit_ref    1.102 
_refine_ls_restrained_S_all       1.106 
_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 
P1 P -0.1328(2) 0.76723(9) 0.7029(5) 0.0351(6) Uani 1 1 d . . . 
F1 F 0.0508(5) 0.71991(18) 0.5919(8) 0.0467(15) Uani 1 1 d . . . 
F2 F -0.1064(7) 0.7297(2) 0.4589(7) 0.062(2) Uani 1 1 d . . . 
F3 F -0.1119(6) 0.6713(2) 0.7673(8) 0.0529(18) Uani 1 1 d . . . 
F4 F -0.2444(6) 0.6730(2) 0.5976(9) 0.0653(18) Uani 1 1 d . . . 
F5 F 0.0548(5) 0.6315(2) 0.6198(9) 0.0571(18) Uani 1 1 d . . . 
F6 F -0.0440(7) 0.6430(2) 0.4307(7) 0.0599(18) Uani 1 1 d . . . 
F7 F -0.1676(7) 0.58718(19) 0.7103(9) 0.066(2) Uani 1 1 d . . . 
F8 F -0.2233(6) 0.5888(2) 0.4955(9) 0.072(2) Uani 1 1 d . . . 
F9 F 0.0364(6) 0.5444(2) 0.6590(8) 0.060(2) Uani 1 1 d . . . 
F10 F 0.0210(6) 0.5554(2) 0.4423(7) 0.0587(19) Uani 1 1 d . . . 
F11 F -0.1998(7) 0.5017(2) 0.6425(9) 0.070(2) Uani 1 1 d . . . 
F12 F -0.1776(7) 0.5051(2) 0.4223(8) 0.070(2) Uani 1 1 d . . . 
F13 F 0.0225(8) 0.4583(2) 0.6649(8) 0.079(2) Uani 1 1 d . . . 
F14 F 0.0504(6) 0.4661(2) 0.4468(9) 0.0628(19) Uani 1 1 d . . . 
F15 F -0.1564(10) 0.4178(3) 0.3974(12) 0.112(3) Uani 1 1 d . . . 
F16 F -0.1881(9) 0.4117(3) 0.6095(12) 0.115(4) Uani 1 1 d . . . 
F17 F -0.0281(8) 0.3852(2) 0.5206(11) 0.094(3) Uani 1 1 d . . . 
F18 F -0.1759(7) 0.8186(2) 0.4874(7) 0.069(2) Uani 1 1 d . . . 
F19 F 0.0178(6) 0.8153(2) 0.5470(9) 0.073(2) Uani 1 1 d . . . 
F20 F -0.2145(8) 0.8594(2) 0.7470(9) 0.087(3) Uani 1 1 d . . . 
F21 F -0.0170(8) 0.8672(2) 0.7533(9) 0.084(3) Uani 1 1 d . . . 
F22 F -0.0326(7) 0.9022(2) 0.4856(8) 0.073(2) Uani 1 1 d . . . 
F23 F -0.2320(7) 0.9053(2) 0.5169(9) 0.076(2) Uani 1 1 d . . . 
F24 F -0.1834(8) 0.9473(2) 0.7632(9) 0.087(3) Uani 1 1 d . . . 
F25 F 0.0067(7) 0.9537(2) 0.7029(10) 0.085(3) Uani 1 1 d . . . 
F26 F -0.0806(10) 0.9880(2) 0.4554(8) 0.111(4) Uani 1 1 d . . . 
F27 F -0.2587(8) 0.9929(3) 0.5454(13) 0.119(4) Uani 1 1 d . . . 
F28 F 0.0179(7) 1.0396(3) 0.6340(16) 0.159(6) Uani 1 1 d . . . 
F29A F -0.1099(15) 1.0370(4) 0.7712(8) 0.049(3) Uani 0.50 1 d PDU . . 
F29B F -0.1790(18) 1.0327(6) 0.7455(14) 0.098(5) Uani 0.50 1 d PDU . . 
F30A F -0.1773(14) 1.0742(5) 0.4389(8) 0.049(3) Uani 0.50 1 d PDU . . 
F30B F -0.108(2) 1.0740(7) 0.4444(11) 0.098(5) Uani 0.50 1 d PDU . . 
F31 F -0.2754(8) 1.0817(3) 0.6040(17) 0.164(6) Uani 1 1 d . . . 
F32 F -0.1584(8) 1.1544(2) 0.5536(9) 0.086(2) Uani 1 1 d . . . 
F33 F -0.0946(15) 1.1262(3) 0.7356(11) 0.163(6) Uani 1 1 d . . . 
F34 F 0.0095(13) 1.1240(4) 0.5540(18) 0.174(6) Uani 1 1 d . . . 
O1 O -0.2681(6) 0.7625(2) 0.7135(8) 0.0385(16) Uani 1 1 d . . . 
O2 O -0.0509(7) 0.7694(2) 0.8229(8) 0.0443(19) Uani 1 1 d . . . 
C1 C -0.0764(9) 0.7212(3) 0.5905(11) 0.033(2) Uani 1 1 d . . . 
C2 C -0.1249(10) 0.6755(3) 0.6305(13) 0.042(3) Uani 1 1 d . . . 
C3 C -0.0576(9) 0.6348(3) 0.5628(12) 0.040(3) Uani 1 1 d . . . 
C4 C -0.1264(11) 0.5907(3) 0.5841(12) 0.044(3) Uani 1 1 d . . . 
C5 C -0.0441(10) 0.5491(4) 0.5558(11) 0.040(3) Uani 1 1 d . . . 
C6 C -0.1139(11) 0.5046(4) 0.5422(13) 0.053(3) Uani 1 1 d . . . 
C7 C -0.0370(13) 0.4623(4) 0.5435(13) 0.059(3) Uani 1 1 d . . . 
C8 C -0.1022(14) 0.4192(4) 0.5208(17) 0.069(4) Uani 1 1 d . . . 
C9 C -0.1002(9) 0.8174(4) 0.5964(12) 0.042(3) Uani 1 1 d . . . 
C10 C -0.1150(9) 0.8618(3) 0.6694(11) 0.035(3) Uani 1 1 d . . . 
C11 C -0.1206(10) 0.9048(4) 0.5839(12) 0.044(3) Uani 1 1 d . . . 
C12 C -0.1107(10) 0.9493(4) 0.6554(12) 0.044(3) Uani 1 1 d . . . 
C13 C -0.1368(10) 0.9914(4) 0.5746(12) 0.042(3) Uani 1 1 d . . . 
C14 C -0.1070(10) 1.0350(4) 0.6360(13) 0.047(3) Uani 1 1 d D . . 
C15 C -0.1511(12) 1.0774(4) 0.5713(15) 0.063(4) Uani 1 1 d D . . 
C16 C -0.1131(14) 1.1217(5) 0.6136(17) 0.073(4) Uani 1 1 d . . . 
O3 O 0.3740(7) 0.7161(3) 0.6846(9) 0.057(2) Uani 1 1 d . . . 
C17 C 0.3045(10) 0.7236(4) 0.7788(11) 0.038(3) Uani 1 1 d . . . 
C18 C 0.2364(11) 0.6873(3) 0.8452(12) 0.045(3) Uani 1 1 d . . . 
H18A H 0.2607 0.6589 0.8040 0.068 Uiso 1 1 calc R . . 
H18B H 0.1471 0.6918 0.8328 0.068 Uiso 1 1 calc R . . 
H18C H 0.2559 0.6868 0.9430 0.068 Uiso 1 1 calc R . . 
C19 C 0.2804(10) 0.7689(3) 0.8313(14) 0.050(3) Uani 1 1 d . . . 
H19A H 0.3336 0.7901 0.7833 0.076 Uiso 1 1 calc R . . 
H19B H 0.2983 0.7699 0.9295 0.076 Uiso 1 1 calc R . . 
H19C H 0.1933 0.7766 0.8158 0.076 Uiso 1 1 calc R . . 
O4 O 0.5380(6) 0.7689(2) 0.5810(7) 0.052(2) Uani 1 1 d D . . 
H2 H 0.550(5) 0.7798(18) 0.491(2) 0.12(3) Uiso 1 1 d D . . 
H1 H 0.473(3) 0.7479(15) 0.590(6) 0.12(3) Uiso 1 1 d D . . 
H3 H 0.612(3) 0.761(2) 0.628(6) 0.12(3) Uiso 1 1 d 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 
P1 0.0284(14) 0.0485(16) 0.0283(13) 0.0011(14) -0.0016(13) 0.0000(12) 
F1 0.032(3) 0.044(4) 0.065(4) -0.001(3) 0.010(3) 0.001(3) 
F2 0.105(6) 0.051(4) 0.031(3) -0.003(3) -0.006(4) 0.026(4) 
F3 0.086(5) 0.041(4) 0.032(3) -0.001(3) 0.007(3) -0.007(3) 
F4 0.035(4) 0.065(4) 0.096(5) -0.014(4) -0.012(4) -0.005(3) 
F5 0.035(4) 0.050(4) 0.087(5) -0.001(4) -0.016(4) -0.007(3) 
F6 0.095(5) 0.049(4) 0.036(4) 0.001(3) 0.015(3) 0.000(4) 
F7 0.089(5) 0.042(4) 0.069(5) -0.011(4) 0.038(4) -0.008(3) 
F8 0.044(4) 0.066(4) 0.105(6) -0.010(4) -0.040(4) -0.002(3) 
F9 0.058(4) 0.052(4) 0.071(5) -0.006(3) -0.026(4) -0.003(3) 
F10 0.067(5) 0.058(4) 0.051(4) -0.001(3) 0.022(4) -0.009(4) 
F11 0.069(5) 0.050(4) 0.092(6) -0.016(4) 0.036(4) -0.020(4) 
F12 0.068(5) 0.071(5) 0.071(5) -0.005(4) -0.030(4) -0.010(4) 
F13 0.107(6) 0.075(5) 0.054(5) 0.001(4) -0.025(4) 0.009(4) 
F14 0.050(4) 0.055(4) 0.083(5) -0.007(4) 0.025(4) -0.002(3) 
F15 0.131(9) 0.089(6) 0.116(8) -0.022(6) -0.023(6) -0.050(6) 
F16 0.118(7) 0.066(5) 0.160(9) 0.008(6) 0.072(7) -0.029(5) 
F17 0.113(7) 0.038(4) 0.130(7) -0.004(5) 0.016(6) -0.003(5) 
F18 0.116(6) 0.047(4) 0.043(4) 0.000(3) -0.026(4) -0.010(4) 
F19 0.065(5) 0.045(4) 0.108(6) 0.012(4) 0.052(5) 0.007(3) 
F20 0.124(7) 0.051(4) 0.087(6) -0.007(4) 0.068(5) -0.004(4) 
F21 0.112(7) 0.055(5) 0.084(5) 0.009(4) -0.062(5) 0.008(4) 
F22 0.095(6) 0.056(4) 0.067(5) 0.001(4) 0.045(5) 0.008(4) 
F23 0.073(5) 0.058(4) 0.096(5) 0.004(4) -0.037(5) -0.012(4) 
F24 0.138(8) 0.061(5) 0.062(5) 0.009(4) 0.060(5) 0.015(5) 
F25 0.082(6) 0.055(5) 0.118(6) -0.022(5) -0.048(5) 0.012(4) 
F26 0.221(12) 0.063(5) 0.050(5) 0.000(4) 0.061(6) -0.013(6) 
F27 0.085(6) 0.068(5) 0.203(11) 0.029(6) -0.064(8) -0.022(5) 
F28 0.053(6) 0.071(6) 0.35(2) -0.031(8) -0.065(9) 0.003(4) 
F29A 0.077(6) 0.040(5) 0.030(5) -0.009(4) -0.030(4) -0.004(5) 
F29B 0.122(8) 0.082(7) 0.090(7) -0.002(5) 0.021(6) 0.007(6) 
F30A 0.077(6) 0.040(5) 0.030(5) -0.009(4) -0.030(4) -0.004(5) 
F30B 0.122(8) 0.082(7) 0.090(7) -0.002(5) 0.021(6) 0.007(6) 
F31 0.057(6) 0.132(8) 0.304(17) 0.088(10) 0.019(8) 0.011(6) 
F32 0.121(7) 0.041(4) 0.095(6) 0.011(4) -0.031(5) 0.001(4) 
F33 0.369(19) 0.046(5) 0.075(7) -0.007(5) -0.080(9) 0.018(8) 
F34 0.157(12) 0.101(8) 0.264(18) 0.028(10) -0.047(12) -0.022(8) 
O1 0.037(4) 0.041(4) 0.038(4) 0.009(3) 0.004(4) -0.004(3) 
O2 0.054(5) 0.050(5) 0.029(4) -0.003(3) 0.001(3) 0.003(4) 
C1 0.027(6) 0.045(6) 0.028(6) -0.003(5) -0.006(5) 0.006(5) 
C2 0.040(7) 0.039(7) 0.046(8) -0.002(6) -0.008(6) -0.008(5) 
C3 0.034(7) 0.039(6) 0.045(7) -0.003(5) -0.007(5) -0.005(5) 
C4 0.050(8) 0.044(7) 0.039(6) 0.002(5) 0.010(6) 0.009(6) 
C5 0.039(6) 0.061(7) 0.021(5) -0.002(5) -0.012(5) 0.010(6) 
C6 0.062(8) 0.049(8) 0.049(7) 0.002(6) 0.022(7) 0.003(6) 
C7 0.085(10) 0.049(8) 0.043(7) -0.005(6) 0.000(8) -0.013(7) 
C8 0.080(10) 0.038(8) 0.089(11) -0.005(8) 0.024(9) -0.011(8) 
C9 0.029(6) 0.059(8) 0.038(6) -0.017(6) -0.003(5) 0.004(5) 
C10 0.027(6) 0.038(6) 0.039(7) 0.005(5) 0.001(5) 0.007(5) 
C11 0.032(7) 0.065(8) 0.036(6) -0.017(6) -0.001(6) -0.010(5) 
C12 0.038(7) 0.055(8) 0.039(6) -0.011(5) 0.000(6) 0.010(6) 
C13 0.034(7) 0.056(8) 0.035(6) 0.002(6) 0.001(5) -0.011(5) 
C14 0.034(7) 0.045(7) 0.062(8) -0.003(6) -0.002(6) 0.008(5) 
C15 0.066(9) 0.055(9) 0.070(9) -0.004(7) 0.013(8) -0.020(7) 
C16 0.074(11) 0.076(11) 0.069(11) -0.002(9) -0.010(9) 0.028(9) 
O3 0.050(5) 0.070(5) 0.052(5) 0.005(4) 0.007(5) -0.013(4) 
C17 0.028(6) 0.055(8) 0.031(6) 0.006(5) -0.007(5) -0.002(5) 
C18 0.044(7) 0.044(6) 0.047(6) -0.005(6) -0.011(6) -0.012(6) 
C19 0.037(8) 0.039(7) 0.075(8) 0.003(6) -0.004(6) -0.001(5) 
O4 0.029(4) 0.080(6) 0.047(5) 0.006(4) -0.002(4) 0.004(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 
P1 O2 1.471(7) . ? 
P1 O1 1.471(7) . ? 
P1 C9 1.868(12) . ? 
P1 C1 1.870(10) . ? 
F1 C1 1.373(11) . ? 
F2 C1 1.352(11) . ? 
F3 C2 1.351(11) . ? 
F4 C2 1.332(12) . ? 
F5 C3 1.338(12) . ? 
F6 C3 1.323(12) . ? 
F7 C4 1.316(13) . ? 
F8 C4 1.359(13) . ? 
F9 C5 1.339(11) . ? 
F10 C5 1.328(11) . ? 
F11 C6 1.352(12) . ? 
F12 C6 1.359(14) . ? 
F13 C7 1.356(14) . ? 
F14 C7 1.340(14) . ? 
F15 C8 1.342(17) . ? 
F16 C8 1.289(15) . ? 
F17 C8 1.299(15) . ? 
F18 C9 1.343(12) . ? 
F19 C9 1.363(12) . ? 
F20 C10 1.318(12) . ? 
F21 C10 1.348(11) . ? 
F22 C11 1.354(12) . ? 
F23 C11 1.369(12) . ? 
F24 C12 1.315(12) . ? 
F25 C12 1.356(12) . ? 
F26 C13 1.318(12) . ? 
F27 C13 1.346(13) . ? 
F28 C14 1.355(13) . ? 
F29A F29B 0.80(2) . ? 
F29A C14 1.324(13) . ? 
F29B C14 1.324(13) . ? 
F30A F30B 0.75(2) . ? 
F30A C15 1.329(15) . ? 
F30B C15 1.329(15) . ? 
F31 C15 1.385(16) . ? 
F32 C16 1.245(15) . ? 
F33 C16 1.218(17) . ? 
F34 C16 1.447(18) . ? 
C1 C2 1.522(14) . ? 
C2 C3 1.571(14) . ? 
C3 C4 1.537(14) . ? 
C4 C5 1.558(14) . ? 
C5 C6 1.543(16) . ? 
C6 C7 1.519(17) . ? 
C7 C8 1.494(17) . ? 
C9 C10 1.525(14) . ? 
C10 C11 1.542(14) . ? 
C11 C12 1.513(15) . ? 
C12 C13 1.521(15) . ? 
C13 C14 1.480(15) . ? 
C14 C15 1.501(17) . ? 
C15 C16 1.456(19) . ? 
O3 C17 1.208(12) . ? 
C17 C18 1.469(14) . ? 
C17 C19 1.480(14) . ? 
C18 H18A 0.9800 . ? 
C18 H18B 0.9800 . ? 
C18 H18C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
O4 H2 0.9500(11) . ? 
O4 H1 0.9500(12) . ? 
O4 H3 0.9500(11) . ? 

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 P1 O1 123.0(4) . . ? 
O2 P1 C9 107.3(4) . . ? 
O1 P1 C9 107.7(4) . . ? 
O2 P1 C1 107.9(4) . . ? 
O1 P1 C1 107.0(4) . . ? 
C9 P1 C1 102.1(5) . . ? 
F29B F29A C14 72.5(5) . . ? 
F29A F29B C14 72.5(5) . . ? 
F30B F30A C15 73.7(5) . . ? 
F30A F30B C15 73.6(5) . . ? 
F2 C1 F1 104.7(8) . . ? 
F2 C1 C2 109.4(8) . . ? 
F1 C1 C2 108.3(8) . . ? 
F2 C1 P1 110.0(6) . . ? 
F1 C1 P1 109.9(6) . . ? 
C2 C1 P1 114.0(7) . . ? 
F4 C2 F3 109.5(9) . . ? 
F4 C2 C1 108.8(9) . . ? 
F3 C2 C1 107.7(9) . . ? 
F4 C2 C3 107.5(8) . . ? 
F3 C2 C3 107.3(9) . . ? 
C1 C2 C3 116.0(9) . . ? 
F6 C3 F5 108.7(9) . . ? 
F6 C3 C4 110.3(8) . . ? 
F5 C3 C4 108.4(8) . . ? 
F6 C3 C2 108.5(8) . . ? 
F5 C3 C2 107.6(8) . . ? 
C4 C3 C2 113.2(9) . . ? 
F7 C4 F8 109.6(10) . . ? 
F7 C4 C3 111.1(9) . . ? 
F8 C4 C3 108.8(8) . . ? 
F7 C4 C5 107.1(8) . . ? 
F8 C4 C5 106.9(8) . . ? 
C3 C4 C5 113.2(9) . . ? 
F10 C5 F9 107.6(8) . . ? 
F10 C5 C6 108.0(8) . . ? 
F9 C5 C6 106.8(9) . . ? 
F10 C5 C4 109.6(9) . . ? 
F9 C5 C4 108.7(8) . . ? 
C6 C5 C4 115.8(9) . . ? 
F11 C6 F12 106.2(10) . . ? 
F11 C6 C7 108.3(10) . . ? 
F12 C6 C7 107.0(10) . . ? 
F11 C6 C5 109.1(9) . . ? 
F12 C6 C5 108.2(9) . . ? 
C7 C6 C5 117.5(10) . . ? 
F14 C7 F13 107.0(11) . . ? 
F14 C7 C8 107.4(10) . . ? 
F13 C7 C8 106.0(11) . . ? 
F14 C7 C6 108.0(9) . . ? 
F13 C7 C6 109.9(10) . . ? 
C8 C7 C6 118.1(12) . . ? 
F16 C8 F17 107.8(11) . . ? 
F16 C8 F15 106.6(13) . . ? 
F17 C8 F15 104.1(12) . . ? 
F16 C8 C7 113.0(12) . . ? 
F17 C8 C7 113.3(13) . . ? 
F15 C8 C7 111.4(11) . . ? 
F18 C9 F19 106.7(9) . . ? 
F18 C9 C10 106.5(8) . . ? 
F19 C9 C10 107.6(8) . . ? 
F18 C9 P1 110.5(7) . . ? 
F19 C9 P1 109.7(7) . . ? 
C10 C9 P1 115.4(7) . . ? 
F20 C10 F21 107.1(9) . . ? 
F20 C10 C9 107.8(8) . . ? 
F21 C10 C9 107.9(8) . . ? 
F20 C10 C11 109.1(8) . . ? 
F21 C10 C11 105.1(8) . . ? 
C9 C10 C11 119.2(8) . . ? 
F22 C11 F23 106.1(9) . . ? 
F22 C11 C12 109.3(9) . . ? 
F23 C11 C12 105.9(9) . . ? 
F22 C11 C10 107.9(9) . . ? 
F23 C11 C10 107.6(8) . . ? 
C12 C11 C10 119.2(9) . . ? 
F24 C12 F25 106.6(9) . . ? 
F24 C12 C11 106.9(10) . . ? 
F25 C12 C11 108.2(9) . . ? 
F24 C12 C13 110.0(9) . . ? 
F25 C12 C13 105.6(9) . . ? 
C11 C12 C13 119.0(9) . . ? 
F26 C13 F27 105.3(11) . . ? 
F26 C13 C14 109.2(9) . . ? 
F27 C13 C14 105.6(9) . . ? 
F26 C13 C12 108.0(9) . . ? 
F27 C13 C12 108.6(9) . . ? 
C14 C13 C12 119.3(9) . . ? 
F29A C14 F29B 35.0(10) . . ? 
F29A C14 F28 91.9(13) . . ? 
F29B C14 F28 126.9(16) . . ? 
F29A C14 C13 116.1(12) . . ? 
F29B C14 C13 98.9(12) . . ? 
F28 C14 C13 107.5(10) . . ? 
F29A C14 C15 112.1(12) . . ? 
F29B C14 C15 101.6(12) . . ? 
F28 C14 C15 102.9(10) . . ? 
C13 C14 C15 121.0(11) . . ? 
F30A C15 F30B 32.7(10) . . ? 
F30A C15 F31 91.5(14) . . ? 
F30B C15 F31 124.1(17) . . ? 
F30A C15 C16 113.8(13) . . ? 
F30B C15 C16 103.7(14) . . ? 
F31 C15 C16 97.0(12) . . ? 
F30A C15 C14 114.6(12) . . ? 
F30B C15 C14 102.6(14) . . ? 
F31 C15 C14 106.8(10) . . ? 
C16 C15 C14 124.8(13) . . ? 
F33 C16 F32 116.1(13) . . ? 
F33 C16 F34 103.9(15) . . ? 
F32 C16 F34 97.6(13) . . ? 
F33 C16 C15 115.2(15) . . ? 
F32 C16 C15 118.7(14) . . ? 
F34 C16 C15 100.7(11) . . ? 
O3 C17 C18 120.6(10) . . ? 
O3 C17 C19 123.0(10) . . ? 
C18 C17 C19 116.4(10) . . ? 
C17 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C17 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C17 C19 H19A 109.5 . . ? 
C17 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C17 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
H2 O4 H1 114.72(19) . . ? 
H2 O4 H3 114.72(19) . . ? 
H1 O4 H3 114.72(19) . . ? 

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 
O4 H1 O3  0.9500(12) 1.70(3) 2.585(10) 153(5) . 
O4 H3 O1  0.9500(11) 1.540(19) 2.468(10) 164(6) 1_655 
O4 H2 O2  0.9500(11) 1.67(3) 2.528(9) 148(5) 4_554 

_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    0.600 
_refine_diff_density_min   -0.399 
_refine_diff_density_rms    0.081