# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Hiroyuki Nishikawa'
'Isao Ikemoto'
'Koichi Kikuchi'
'Kakeshi Kodama'
'Asami Machida'
'Takanobu Morimoto'
'Keizo Murata'
'Jun-ichi Yamada'
'Harukazu Yoshin'
_publ_contact_author_address     
;
Department of Chemistry, 
Faculty of Science, 
Tokyo Metroplitan University, 
Hachioji, Tokyo 192-0397, Japan  
;
_publ_contact_author_email       hiron@comp.metro-u.ac.jp
_publ_contact_author_fax         81-426-77-2525
_publ_contact_author_phone       81-426-77-2530

_publ_contact_author_name        'Dr Hiroyuki Nishikawa'

_publ_requested_journal          'Chem. Commun.'

data_(DODHT)2BF4_EH2O
_database_code_CSD               197872

_publ_section_title              
;
A new organic superconductor, (DODHT)2BF4*H2O 
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C40 H44 B2 F8 O10 S24'
_chemical_formula_weight         1627.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   5.8088(9)
_cell_length_b                   16.095(3)
_cell_length_c                   17.193(3)
_cell_angle_alpha                72.109(3)
_cell_angle_beta                 87.783(3)
_cell_angle_gamma                86.951(3)
_cell_volume                     1527.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    790
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      23.20

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  1.008
_exptl_absorpt_process_details   'SADABS (Sheldrick, G. M. (1996))'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         94
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            5510
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         23.27
_reflns_number_total             3894
_reflns_number_gt                2144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL, maXus (Mackay el al., (1999))'
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3894
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_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
S1 S 0.15857(18) 0.27058(7) 0.29938(7) 0.0477(4) Uani 1 1 d . . .
S2 S 0.60681(17) 0.28203(7) 0.41803(8) 0.0465(4) Uani 1 1 d . . .
S3 S -0.00033(17) 0.44289(7) 0.31819(7) 0.0441(4) Uani 1 1 d . . .
S4 S 0.38424(17) 0.44953(7) 0.42144(7) 0.0446(4) Uani 1 1 d . . .
S5 S -0.18285(18) 0.63508(7) 0.32206(8) 0.0515(4) Uani 1 1 d . . .
S6 S 0.18241(19) 0.63284(8) 0.43645(8) 0.0529(4) Uani 1 1 d . . .
S7 S -0.09513(17) 0.71652(7) 0.08426(7) 0.0444(4) Uani 1 1 d . . .
S8 S 0.36432(18) 0.72791(7) 0.19971(7) 0.0461(4) Uani 1 1 d . . .
S9 S 0.12368(17) 0.54959(7) 0.07953(7) 0.0430(3) Uani 1 1 d . . .
S10 S 0.51385(17) 0.55518(7) 0.18088(7) 0.0438(4) Uani 1 1 d . . .
S11 S 0.32196(19) 0.36558(8) 0.06382(8) 0.0525(4) Uani 1 1 d . . .
S12 S 0.69472(18) 0.36408(7) 0.17505(8) 0.0519(4) Uani 1 1 d . . .
O1 O 0.1258(4) 0.17415(18) 0.4526(2) 0.0514(8) Uani 1 1 d . . .
O2 O 0.5853(5) 0.10966(18) 0.4655(2) 0.0511(9) Uani 1 1 d . . .
O3 O -0.0845(5) 0.88859(18) 0.0433(2) 0.0498(9) Uani 1 1 d . . .
O4 O 0.3776(4) 0.82652(18) 0.0469(2) 0.0516(8) Uani 1 1 d . . .
O5 O 0.5294(8) 0.9040(3) 0.2410(3) 0.1275(18) Uani 1 1 d . . .
C1 C 0.1902(8) 0.0949(3) 0.5162(3) 0.0624(14) Uani 1 1 d . . .
H1A H 0.1708 0.0445 0.4977 0.075 Uiso 1 1 calc R . .
H1B H 0.0925 0.0893 0.5644 0.075 Uiso 1 1 calc R . .
C2 C 0.4378(9) 0.0987(3) 0.5365(3) 0.0636(14) Uani 1 1 d . . .
H2A H 0.4540 0.1470 0.5581 0.076 Uiso 1 1 calc R . .
H2B H 0.4841 0.0451 0.5783 0.076 Uiso 1 1 calc R . .
C3 C 0.2615(7) 0.1803(3) 0.3818(3) 0.0422(12) Uani 1 1 d . . .
H3 H 0.2394 0.1273 0.3668 0.051 Uiso 1 1 calc . . .
C4 C 0.5186(6) 0.1808(3) 0.3992(3) 0.0415(11) Uani 1 1 d . . .
H4 H 0.6060 0.1753 0.3510 0.050 Uiso 1 1 calc . . .
C5 C 0.2025(6) 0.3563(2) 0.3387(2) 0.0349(11) Uani 1 1 d . . .
C6 C 0.3786(6) 0.3579(2) 0.3880(3) 0.0351(11) Uani 1 1 d . . .
C7 C 0.1387(6) 0.5015(3) 0.3707(3) 0.0365(11) Uani 1 1 d . . .
C8 C 0.0551(6) 0.5813(3) 0.3750(3) 0.0381(11) Uani 1 1 d . . .
C9 C -0.2076(7) 0.7189(3) 0.3715(3) 0.0563(14) Uani 1 1 d . . .
H9A H -0.2760 0.7721 0.3348 0.068 Uiso 1 1 calc R . .
H9B H -0.3063 0.7003 0.4200 0.068 Uiso 1 1 calc R . .
C10 C 0.0277(7) 0.7356(3) 0.3947(3) 0.0548(13) Uani 1 1 d . . .
H10A H 0.0145 0.7669 0.4349 0.066 Uiso 1 1 calc R . .
H10B H 0.1100 0.7712 0.3469 0.066 Uiso 1 1 calc R . .
C11 C 0.0506(9) 0.9020(3) -0.0306(3) 0.0653(15) Uani 1 1 d . . .
H11A H -0.0017 0.9561 -0.0704 0.078 Uiso 1 1 calc R . .
H11B H 0.0294 0.8545 -0.0530 0.078 Uiso 1 1 calc R . .
C12 C 0.3015(9) 0.9062(3) -0.0152(3) 0.0637(14) Uani 1 1 d . . .
H12A H 0.3908 0.9126 -0.0654 0.076 Uiso 1 1 calc R . .
H12B H 0.3254 0.9564 0.0030 0.076 Uiso 1 1 calc R . .
C13 C -0.0083(6) 0.8158(3) 0.1070(3) 0.0401(11) Uani 1 1 d . . .
H13 H -0.0888 0.8180 0.1575 0.048 Uiso 1 1 calc . . .
C14 C 0.2509(7) 0.8183(3) 0.1188(3) 0.0432(12) Uani 1 1 d . . .
H14 H 0.2740 0.8710 0.1341 0.052 Uiso 1 1 calc . . .
C15 C 0.1333(6) 0.6409(2) 0.1134(3) 0.0335(10) Uani 1 1 d . . .
C16 C 0.3128(6) 0.6428(2) 0.1609(3) 0.0357(11) Uani 1 1 d . . .
C17 C 0.3709(6) 0.4974(3) 0.1288(3) 0.0366(11) Uani 1 1 d . . .
C18 C 0.4539(6) 0.4177(3) 0.1238(2) 0.0361(11) Uani 1 1 d . . .
C19 C 0.4802(7) 0.2637(3) 0.1026(3) 0.0567(14) Uani 1 1 d . . .
H19A H 0.3973 0.2261 0.1491 0.068 Uiso 1 1 calc R . .
H19B H 0.4963 0.2347 0.0607 0.068 Uiso 1 1 calc R . .
C20 C 0.7129(8) 0.2790(3) 0.1280(3) 0.0637(15) Uani 1 1 d . . .
H20A H 0.8160 0.2951 0.0805 0.076 Uiso 1 1 calc R . .
H20B H 0.7755 0.2256 0.1662 0.076 Uiso 1 1 calc R . .
B1 B 0.009(2) 0.0425(7) 0.2574(6) 0.106(4) Uani 1 1 d . . .
F1 F -0.1906(19) 0.0602(7) 0.2290(10) 0.197(6) Uani 0.50 1 d P . .
F2 F 0.206(4) 0.0678(18) 0.2106(15) 0.273(17) Uani 0.40 1 d P . .
F3 F -0.0015(11) -0.0295(3) 0.2318(4) 0.210(3) Uani 1 1 d . . .
F4 F 0.1441(11) -0.0021(4) 0.3221(3) 0.213(3) Uani 1 1 d . . .
F12 F -0.143(2) 0.0622(7) 0.3111(7) 0.163(5) Uani 0.50 1 d P . .
F22 F 0.113(2) 0.1090(6) 0.2112(8) 0.117(4) Uani 0.60 1 d P . .

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
S1 0.0537(7) 0.0414(8) 0.0547(9) -0.0243(7) -0.0150(6) 0.0063(6)
S2 0.0397(6) 0.0330(7) 0.0680(10) -0.0167(7) -0.0138(6) 0.0042(5)
S3 0.0442(6) 0.0365(7) 0.0554(9) -0.0192(7) -0.0172(6) 0.0056(5)
S4 0.0462(7) 0.0332(8) 0.0580(9) -0.0179(7) -0.0207(6) 0.0061(5)
S5 0.0501(7) 0.0429(8) 0.0652(10) -0.0216(7) -0.0254(6) 0.0123(5)
S6 0.0587(7) 0.0436(8) 0.0642(10) -0.0272(7) -0.0274(6) 0.0124(6)
S7 0.0375(6) 0.0318(7) 0.0664(10) -0.0184(7) -0.0140(6) 0.0048(5)
S8 0.0502(7) 0.0405(8) 0.0556(9) -0.0263(7) -0.0166(6) 0.0074(5)
S9 0.0436(6) 0.0325(7) 0.0568(9) -0.0183(7) -0.0184(6) 0.0060(5)
S10 0.0432(6) 0.0344(7) 0.0587(9) -0.0207(7) -0.0188(6) 0.0071(5)
S11 0.0570(7) 0.0432(8) 0.0660(10) -0.0286(7) -0.0237(6) 0.0093(6)
S12 0.0488(7) 0.0415(8) 0.0699(10) -0.0237(7) -0.0223(6) 0.0120(5)
O1 0.0507(18) 0.035(2) 0.065(3) -0.0129(18) 0.0084(16) 0.0031(14)
O2 0.0546(19) 0.033(2) 0.066(3) -0.0161(19) -0.0084(17) 0.0119(15)
O3 0.0579(19) 0.032(2) 0.059(2) -0.0135(18) -0.0117(17) 0.0097(15)
O4 0.0505(18) 0.036(2) 0.068(3) -0.0174(19) 0.0126(17) 0.0003(14)
O5 0.146(4) 0.100(4) 0.155(5) -0.063(3) -0.043(4) 0.003(3)
C1 0.073(3) 0.034(3) 0.076(4) -0.011(3) 0.017(3) -0.006(2)
C2 0.100(4) 0.034(3) 0.052(4) -0.007(3) -0.007(3) 0.010(3)
C3 0.045(3) 0.031(3) 0.057(4) -0.023(3) -0.003(2) 0.001(2)
C4 0.045(2) 0.034(3) 0.047(3) -0.017(3) 0.000(2) 0.003(2)
C5 0.041(2) 0.026(3) 0.037(3) -0.007(2) -0.001(2) -0.0027(18)
C6 0.033(2) 0.026(3) 0.043(3) -0.006(2) 0.0001(19) -0.0013(18)
C7 0.039(2) 0.030(3) 0.041(3) -0.011(2) -0.009(2) 0.0015(19)
C8 0.041(2) 0.033(3) 0.038(3) -0.007(2) -0.007(2) 0.0011(19)
C9 0.061(3) 0.051(3) 0.060(4) -0.024(3) -0.015(3) 0.016(2)
C10 0.069(3) 0.042(3) 0.059(4) -0.026(3) -0.018(3) 0.012(2)
C11 0.100(4) 0.035(3) 0.058(4) -0.012(3) -0.014(3) 0.011(3)
C12 0.090(4) 0.033(3) 0.064(4) -0.011(3) 0.021(3) -0.007(3)
C13 0.045(2) 0.034(3) 0.045(3) -0.018(2) -0.002(2) 0.003(2)
C14 0.046(3) 0.032(3) 0.056(4) -0.020(3) -0.004(2) 0.002(2)
C15 0.035(2) 0.027(3) 0.038(3) -0.009(2) -0.0016(19) -0.0014(18)
C16 0.039(2) 0.028(3) 0.042(3) -0.014(2) -0.003(2) 0.0016(18)
C17 0.039(2) 0.031(3) 0.041(3) -0.012(2) -0.0058(19) -0.0001(19)
C18 0.039(2) 0.032(3) 0.038(3) -0.012(2) -0.0056(19) 0.0010(19)
C19 0.072(3) 0.039(3) 0.064(4) -0.024(3) -0.014(3) 0.011(2)
C20 0.066(3) 0.048(3) 0.082(4) -0.030(3) -0.022(3) 0.023(2)
B1 0.168(11) 0.077(8) 0.072(7) -0.012(6) -0.061(8) -0.028(7)
F1 0.126(8) 0.117(9) 0.293(18) 0.022(10) -0.031(10) -0.014(6)
F2 0.188(19) 0.33(3) 0.180(19) 0.13(2) -0.007(14) -0.15(2)
F3 0.250(7) 0.155(5) 0.262(7) -0.111(5) 0.005(5) -0.046(5)
F4 0.267(7) 0.210(6) 0.133(5) 0.003(4) -0.053(5) -0.046(5)
F12 0.186(10) 0.152(9) 0.147(9) -0.057(8) 0.059(8) 0.063(7)
F22 0.182(10) 0.059(5) 0.096(6) 0.007(5) -0.038(6) -0.032(5)

_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
S1 C5 1.746(4) . ?
S1 C3 1.785(4) . ?
S2 C6 1.734(4) . ?
S2 C4 1.857(4) . ?
S3 C5 1.735(4) . ?
S3 C7 1.736(4) . ?
S4 C7 1.737(4) . ?
S4 C6 1.742(4) . ?
S5 C8 1.725(4) . ?
S5 C9 1.799(4) . ?
S6 C8 1.737(4) . ?
S6 C10 1.795(4) . ?
S7 C15 1.731(4) . ?
S7 C13 1.855(4) . ?
S8 C16 1.742(4) . ?
S8 C14 1.792(4) . ?
S9 C17 1.736(4) . ?
S9 C15 1.744(4) . ?
S10 C17 1.734(4) . ?
S10 C16 1.740(4) . ?
S11 C18 1.736(4) . ?
S11 C19 1.788(4) . ?
S12 C18 1.726(4) . ?
S12 C20 1.790(4) . ?
O1 C3 1.404(5) . ?
O1 C1 1.445(5) . ?
O2 C4 1.395(5) . ?
O2 C2 1.433(5) . ?
O3 C13 1.401(5) . ?
O3 C11 1.431(6) . ?
O4 C14 1.388(5) . ?
O4 C12 1.454(5) . ?
C1 C2 1.502(6) . ?
C3 C4 1.535(5) . ?
C5 C6 1.360(5) . ?
C7 C8 1.371(5) . ?
C9 C10 1.499(5) . ?
C11 C12 1.500(6) . ?
C13 C14 1.531(5) . ?
C15 C16 1.356(5) . ?
C17 C18 1.372(5) . ?
C19 C20 1.492(5) . ?
B1 F1 1.260(12) . ?
B1 F22 1.284(15) . ?
B1 F12 1.350(14) . ?
B1 F3 1.366(10) . ?
B1 F4 1.374(9) . ?
B1 F2 1.38(3) . ?
F1 F12 1.458(16) . ?
F1 F3 1.757(13) . ?
F2 F22 0.83(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
C5 S1 C3 100.01(18) . . ?
C6 S2 C4 106.18(18) . . ?
C5 S3 C7 95.30(17) . . ?
C7 S4 C6 95.56(18) . . ?
C8 S5 C9 95.45(19) . . ?
C8 S6 C10 95.01(18) . . ?
C15 S7 C13 105.69(17) . . ?
C16 S8 C14 99.61(18) . . ?
C17 S9 C15 95.39(18) . . ?
C17 S10 C16 95.26(17) . . ?
C18 S11 C19 95.60(18) . . ?
C18 S12 C20 95.82(19) . . ?
C3 O1 C1 109.8(3) . . ?
C4 O2 C2 113.6(3) . . ?
C13 O3 C11 113.4(3) . . ?
C14 O4 C12 109.5(3) . . ?
O1 C1 C2 108.7(4) . . ?
O2 C2 C1 111.1(4) . . ?
O1 C3 C4 110.9(3) . . ?
O1 C3 S1 109.9(3) . . ?
C4 C3 S1 114.8(3) . . ?
O2 C4 C3 111.6(3) . . ?
O2 C4 S2 108.2(3) . . ?
C3 C4 S2 114.4(3) . . ?
C6 C5 S3 117.4(3) . . ?
C6 C5 S1 124.5(3) . . ?
S3 C5 S1 118.0(2) . . ?
C5 C6 S2 127.9(3) . . ?
C5 C6 S4 116.4(3) . . ?
S2 C6 S4 115.7(2) . . ?
C8 C7 S3 122.5(3) . . ?
C8 C7 S4 122.2(3) . . ?
S3 C7 S4 115.2(2) . . ?
C7 C8 S5 122.5(3) . . ?
C7 C8 S6 121.2(3) . . ?
S5 C8 S6 116.3(2) . . ?
C10 C9 S5 109.1(3) . . ?
C9 C10 S6 108.8(3) . . ?
O3 C11 C12 111.1(4) . . ?
O4 C12 C11 109.4(4) . . ?
O3 C13 C14 110.7(3) . . ?
O3 C13 S7 107.7(3) . . ?
C14 C13 S7 114.2(3) . . ?
O4 C14 C13 112.1(3) . . ?
O4 C14 S8 110.3(3) . . ?
C13 C14 S8 113.9(3) . . ?
C16 C15 S7 128.2(3) . . ?
C16 C15 S9 116.6(3) . . ?
S7 C15 S9 115.1(2) . . ?
C15 C16 S10 117.2(3) . . ?
C15 C16 S8 125.2(3) . . ?
S10 C16 S8 117.5(2) . . ?
C18 C17 S10 122.2(3) . . ?
C18 C17 S9 122.4(3) . . ?
S10 C17 S9 115.4(2) . . ?
C17 C18 S12 122.6(3) . . ?
C17 C18 S11 121.3(3) . . ?
S12 C18 S11 116.1(2) . . ?
C20 C19 S11 109.8(3) . . ?
C19 C20 S12 110.4(3) . . ?
F1 B1 F22 99.6(10) . . ?
F1 B1 F12 67.8(11) . . ?
F22 B1 F12 113.6(11) . . ?
F1 B1 F3 83.9(9) . . ?
F22 B1 F3 118.6(11) . . ?
F12 B1 F3 123.7(11) . . ?
F1 B1 F4 147.5(13) . . ?
F22 B1 F4 110.5(9) . . ?
F12 B1 F4 88.5(9) . . ?
F3 B1 F4 92.0(8) . . ?
F1 B1 F2 122.9(15) . . ?
F22 B1 F2 36.4(14) . . ?
F12 B1 F2 144.9(18) . . ?
F3 B1 F2 91.4(16) . . ?
F4 B1 F2 89.4(12) . . ?
B1 F1 F12 59.0(9) . . ?
B1 F1 F3 50.6(7) . . ?
F12 F1 F3 95.8(7) . . ?
F22 F2 B1 66(2) . . ?
B1 F3 F1 45.5(6) . . ?
B1 F12 F1 53.2(6) . . ?
F2 F22 B1 78(2) . . ?

_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_full 0.884
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.067